Basic information
- CAS
113472-20-1- Standard SMILES
CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/CO- InChIKey
GRJFTUSJGMRSSJ-YXJPLFFZSA-N- Molecular formula
- C15H22O3
- Average molar mass
- 250.33 g/mol
- Monoisotopic mass
- 250.15689456
Names & identifiers
- Preferred name
- 4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
- IUPAC
- 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
Names & synonyms
4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
Database identifiers
- CAS
113472-20-1- PubChem CID
- 13629031
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 427
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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