IngredientID 2322

2-octenic acid

C8H14O2

Relationship Network

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2322
Core Entity Id: 5768
Source Entity Count: 1
Preferred Name: 2-octenic acid
Name En
Pubchem Id: 5282713
Smiles Canonical: CCCCCC=CC(=O)O
Molecular Formula: C8H14O2
Molecular Weight: 142.1980
Inchikey: CWMPPVPFLSZGCY-UHFFFAOYSA-N
Inchi: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
Isomeric Smiles: CCCCCC=CC(=O)O
Cas Id: 1871-67-6
Ob Score: 43.4870
Mol Logp: 2.2075
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4720
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

2-Octenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-Octenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-Octenic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-octenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-octenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2E)-2-Octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2Z)-2-Octenoic acid #

Role

alias

Source

TCMBank

Preferred

Name

(E)-oct-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-Octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(Z)-oct-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

1470-50-4

Role

alias

Source

itcmdb_public

Preferred

Name

1470-50-4

Role

alias

Source

HERB_v2

Preferred

Name

1470-50-4

Role

alias

Source

TCMBank

Preferred

Name

1577-96-4

Role

alias

Source

TCMBank

Preferred

Name

2-Octenoate

Role

alias

Source

TCMBank

Preferred

Name

2-Octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

2-Octenoic acid, (E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Octenoic acid, (Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Octenoic acid, (Z)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Octenoic acid, cis-

Role

alias

Source

TCMBank

Preferred

Name

2-octenicacid

Role

alias

Source

TCMBank

Preferred

Name

2Z-octenoate

Role

alias

Source

TCMBank

Preferred

Name

2Z-octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

3-n-amyl acrylic acid

Role

alias

Source

TCMBank

Preferred

Name

AC1NR0MU

Role

alias

Source

TCMBank

Preferred

Name

C8:1n-6

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:228994

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:228994

Role

alias

Source

itcmdb_public

Preferred

Name

CWMPPVPFLSZGCY-SREVYHEPSA-N

Role

alias

Source

TCMBank

Preferred

Name

CWMPPVPFLSZGCY-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

CWMPPVPFLSZGCY-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50862675

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50862675

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 216-001-6

Role

alias

Source

TCMBank

Preferred

Name

EINECS 217-491-4

Role

alias

Source

TCMBank

Preferred

Name

LMFA01030017

Role

alias

Source

TCMBank

Preferred

Name

LMFA01030018

Role

alias

Source

TCMBank

Preferred

Name

MFCD00002706

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00002706

Role

alias

Source

itcmdb_public

Preferred

Name

NCIOpen2_000192

Role

alias

Source

HERB_v2

Preferred

Name

NCIOpen2_000192

Role

alias

Source

TCMBank

Preferred

Name

NCIOpen2_000192

Role

alias

Source

itcmdb_public

Preferred

Name

NSC66570

Role

alias

Source

TCMBank

Preferred

Name

O5209_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

Oct-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Oct-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

Oct-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Oct-2-enoic acid (E)

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL3507118

Role

alias

Source

TCMBank

Preferred

Name

SY049616

Role

alias

Source

HERB_v2

Preferred

Name

SY049616

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC31302473

Role

alias

Source

TCMBank

Preferred

Name

cis-2-octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

cis-alpha-octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

oct-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

trans-2-octenoic acid

Role

alias

Source

TCMBank

Preferred

Name

trans-alpha-octenoic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2E)-2-Octenoic acid(2Z)-2-Octenoic acid #(E)-oct-2-enoic acid(Z)-2-Octenoic acid(Z)-oct-2-enoic acid1470-50-41577-96-42-Octenoate2-Octenoic acid2-Octenoic acid, (E)-2-Octenoic acid, (Z)-2-Octenoic acid, cis-2-octenicacid2Z-octenoate2Z-octenoic acid3-n-amyl acrylic acidAC1NR0MUC8:1n-6CHEBI:228994CWMPPVPFLSZGCY-SREVYHEPSA-NCWMPPVPFLSZGCY-UHFFFAOYSA-NDTXSID50862675EINECS 216-001-6EINECS 217-491-4LMFA01030017LMFA01030018MFCD00002706NCIOpen2_000192NSC66570O5209_ALDRICHOct-2-enoic acidOct-2-enoic acid (E)SCHEMBL3507118SY049616ZINC31302473cis-2-octenoic acidcis-alpha-octenoic acidoct-2-enoatetrans-2-octenoic acidtrans-alpha-octenoic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

1871-67-6

Herb

HBIN006227

Npass

NPC59468

Tcmid

1597231747

Tcmsp

MOL004592

Sym Map

SMIT06482SMIT16973SMIT19405

Pub Chem

528271373850

Tcmbank

TCMBANKIN035837

Etcm Ingredient

2-Octenic acid

Itcmdb Generated

ITX-INGREDIENT-D7C128DC74A0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)

Mol Wt

142.198

Cas Id

1871-67-6

Smiles

CCCCCC=CC(=O)O

Mol Log P

2.2075

Version

v1,v2

In Ch Ikey

CWMPPVPFLSZGCY-UHFFFAOYSA-N

Ob Score

43.48743.48705543.48705523

Suppress

Num Hdonors

Drug Likeness

0.472

Num Hacceptors

Isomeric Smiles

CCCCCC=CC(=O)O

Molecule Weight

142.22

Canonical Smiles

CCCCCC=CC(=O)O

Herb Alias Names

Oct-2-enoic acid1470-50-42-Octenoic acid, (Z)-MFCD00002706NCIOpen2_000192DTXSID50862675CHEBI:228994CWMPPVPFLSZGCY-UHFFFAOYSA-NSY049616

Molecular Weight

142.100

Molecular Weight

142.2

Molecular Formula

C8H14O2

Molecular Formula

C8H14O2

Molecular Formula

C8H14O2

Num Rotatable Bonds

Link Ingredient Id

6482.0

Fda Maximum Daily Dose (Fdamdd)

0.019

Quantitative Estimate Of Drug Likeness（Qed）

0.472