all-trans-9-(2-Ethyl-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
Basic information
- CAS
74596-94-4- Standard SMILES
CCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1- InChIKey
VFWRCDKDFAEOCZ-DXYSAURFSA-N- Molecular formula
- C21H30O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.2245802
Names & identifiers
- Preferred name
- all-trans-9-(2-Ethyl-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
- IUPAC
- (2E,4E,6E,8E)-9-(2-ethyl-6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Names & synonyms
SRI 2712-24all-trans-9-(2-Ethyl-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid2,4,6,8-Nonatetracenoic acid, 9-(2-ethyl-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-, (all-E)-2,4,6,8-Nonatetraenoic acid, 9-(2-ethyl-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-, all-trans-CHEMBL267041SCHEMBL900721974596-94-4
Database identifiers
- CAS
74596-94-4- PubChem CID
- 6439749
- ChEMBL
CHEMBL267041- Nikkaji
- J362.539G
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 581
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Compound notes
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