4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-YL)but-3-EN-2-one
Basic information
- CAS
14375-39-4- Standard SMILES
CC(=O)C=CC1=C(C)C=CCC1(C)C- InChIKey
UWWCASOGCPOGJP-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.13576519
Names & identifiers
- Preferred name
- 4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-YL)but-3-EN-2-one
- IUPAC
- 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
- English name
- 5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4E]-pentadienoicacid
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
SCHEMBL42028404-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIEN-1-YL)BUT-3-EN-2-ONEWLZ31313-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- (8CI,9CI)
Database identifiers
- CAS
14375-39-4- PubChem CID
- 528763
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 327
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Compound notes
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