Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2052
- Core Entity Id
- 5470
- Source Entity Count
- 1
- Preferred Name
- 2-isopropenyl-5-methylhex-4-enal
- Name En
- Pubchem Id
- 110898
- Smiles Canonical
- CC(=CCC(C=O)C(=C)C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- PAIVGFRXYIGODL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3
- Isomeric Smiles
- CC(=CCC(C=O)C(=C)C)C
- Cas Id
- 75697-98-2
- Ob Score
- 27.6890
- Mol Logp
- 2.7339
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Isopropenyl-5-Methylhex-4-Enal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Isopropenyl-5-Methylhex-4-Enal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-isopropenyl-5-methylhex-4-enal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-isopropenyl-5-methylhex-4-enal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-isopropenyl-5-methylhex-4-enal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-isopropenyl-5-methylhex-4-enal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-5-Methyl-2-(1-methylvinyl)hex-4-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5-Methyl-2-(1-methylvinyl)hex-4-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropenyl-5-methyl-4-hexenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropenyl-5-methyl-4-hexenal
Role
alias
Source
HERB_v2
Preferred
No
Name
5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-isopropenyl-4-hexenal
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-isopropenyl-4-hexenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-2-prop-1-en-2-ylhex-4-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
75697-98-2
Role
alias
Source
HERB_v2
Preferred
No
Name
75697-98-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 229-462-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 229-462-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL336894
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL336894
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-5-Methyl-2-(1-methylvinyl)hex-4-enal2-Isopropenyl-5-methyl-4-hexenal5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENAL5-Methyl-2-isopropenyl-4-hexenal5-methyl-2-prop-1-en-2-ylhex-4-enal75697-98-2EINECS 229-462-3SCHEMBL336894
Cross References
Trusted external identifiers retained for this final record.
Cas
75697-98-2
Herb
HBIN005844
Npass
NPC106106
Tcmid
34777
Tcmsp
MOL003084
Sym Map
SMIT05218
Pub Chem
110898
Tcmbank
TCMBANKIN019319
Etcm Ingredient
2-isopropenyl-5-methylhex-4-enal
Itcmdb Generated
ITX-INGREDIENT-8838E35FEE35
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3
Mol Wt
152.237
Cas Id
75697-98-2
Smiles
CC(=CCC(C=O)C(=C)C)C
Mol Log P
2.733900000000001
Version
v1,v2
In Ch Ikey
PAIVGFRXYIGODL-UHFFFAOYSA-N
Ob Score
27.68927.6891739727.689174
Suppress
0
Num Hdonors
0
Drug Likeness
0.447
Num Hacceptors
1
Isomeric Smiles
CC(=CCC(C=O)C(=C)C)C
Molecule Weight
152.26
Canonical Smiles
CC(=CCC(C=O)C(=C)C)C
Herb Alias Names
2-Isopropenyl-5-methyl-4-hexenal75697-98-2EINECS 229-462-35-Methyl-2-isopropenyl-4-hexenal5-methyl-2-prop-1-en-2-ylhex-4-enal(R)-5-Methyl-2-(1-methylvinyl)hex-4-enalSCHEMBL3368942-Isopropenyl-5-methyl-4-hexenal #5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENAL
Molecular Weight
152.120
Molecular Weight
152.23
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.056
Quantitative Estimate Of Drug Likeness（Qed）
0.447