Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1909
- Core Entity Id
- 5309
- Source Entity Count
- 1
- Preferred Name
- 2-hexene
- Name En
- Pubchem Id
- 19966
- Smiles Canonical
- CCCC=CC
- Molecular Formula
- C6H12
- Molecular Weight
- 84.1620
- Inchikey
- RYPKRALMXUUNKS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3
- Isomeric Smiles
- CCCC=CC
- Cas Id
- 4050-45-7
- Ob Score
- 61.9510
- Mol Logp
- 2.3626
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-HEXENE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-HEXENE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-hex-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Hexene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-hex-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
110892_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2- hexene
Role
alias
Source
TCMBank
Preferred
No
Name
2-HEXENE (TRANS)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene (cis?)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene cis + trans
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexene cis + trans
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexene, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene, (E)- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene,c&t
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexene,c&t
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene,c&t
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-aHexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-aHexene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexene, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
25264-93-1
Role
alias
Source
TCMBank
Preferred
No
Name
26266-02-4
Role
alias
Source
TCMBank
Preferred
No
Name
4050-45-7
Role
alias
Source
TCMBank
Preferred
No
Name
477001_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
52960_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
52965_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
592-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
592-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9016-80-2
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10860334
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10860334
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 223-752-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 246-768-2
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5143
Role
alias
Source
TCMBank
Preferred
No
Name
Hexene, isomer
Role
alias
Source
TCMBank
Preferred
No
Name
Hexene, isomers
Role
alias
Source
TCMBank
Preferred
No
Name
Hexene-(2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexene-(2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3
Role
alias
Source
TCMBank
Preferred
No
Name
Methylpentaene
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylpentaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylpentene, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
NSC74123
Role
alias
Source
TCMBank
Preferred
No
Name
Poly(methylpentene)
Role
alias
Source
TCMBank
Preferred
No
Name
hex-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
hex-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
hex-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Hexene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Hex-2-ene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-hex-2-ene(E)-2-Hexene(E)-hex-2-ene110892_ALDRICH2- hexene2-HEXENE (TRANS)2-Hexene (cis?)2-Hexene cis + trans2-Hexene, (E)-2-Hexene, (E)- (8CI)(9CI)2-Hexene,c&t2-aHexene2-hexene, (2E)-25264-93-126266-02-44050-45-7477001_ALDRICH52960_FLUKA52965_FLUKA592-43-89016-80-2DTXSID10860334EINECS 223-752-3EINECS 246-768-2HSDB 5143Hexene, isomerHexene, isomersHexene-(2)InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3MethylpentaeneMethylpentene, homopolymerNSC74123Poly(methylpentene)hex-2-enetrans-2-Hexenetrans-Hex-2-ene
Cross References
Trusted external identifiers retained for this final record.
Cas
4050-45-7
Herb
HBIN005682
Tcmid
39877
Tcmsp
MOL004768
Sym Map
SMIT06625
Pub Chem
19966639661
Tcmbank
TCMBANKIN010460
Etcm Ingredient
2-HEXENE
Itcmdb Generated
ITX-INGREDIENT-0713A0C2FCAF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3
Mol Wt
84.16199999999999
Cas Id
4050-45-7
Smiles
CCCC=CC
Mol Log P
2.3626
Version
v1,v2
In Ch Ikey
RYPKRALMXUUNKS-UHFFFAOYSA-N
Ob Score
61.95161.95123961.9512395
Suppress
0
Num Hdonors
0
Drug Likeness
0.45
Num Hacceptors
0
Isomeric Smiles
CCCC=CC
Molecule Weight
84.18
Canonical Smiles
CCCC=CC
Herb Alias Names
hex-2-ene2-Hexene,c&t592-43-8Methylpentaene2-aHexeneHexene-(2)2-Hexene (c,t)2-Hexene cis + transDTXSID10860334
Molecular Weight
84.090
Molecular Weight
84.16
Molecular Formula
C6H12
Molecular Formula
C6H12
Molecular Formula
C6H12
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.450