Molecule ID: 577126

IUPAC Name: 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

Description: The molecule is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.

SMILES: CC(=O)CCC1=C(C)C=CCC1(C)C

SELFIES: [C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][C][Ring1][#Branch1][Branch1][C][C][C]

InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 2.4