Basic information
- CAS
91587-08-5- Standard SMILES
CC1=C(c2ccc(/C=C/C(C)=C/C(=O)O)c(C)c2)C(C)(C)CCC1- InChIKey
AQWSEIKMQSDKCG-XWMBBDDHSA-N- Molecular formula
- C22H28O2
- Average molar mass
- 324.5 g/mol
- Monoisotopic mass
- 324.20893013
Names & identifiers
- Preferred name
- (2E,4E)-3-methyl-5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)phenyl]penta-2,4-dienoic acid
- IUPAC
- (2E,4E)-3-methyl-5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)phenyl]penta-2,4-dienoic acid
Names & synonyms
SRI 4657-4791587-08-5CHEMBL37406
Database identifiers
- CAS
91587-08-5- PubChem CID
- 6442004
- ChEMBL
CHEMBL37406
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 563
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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