Molecule ID: 5366074

IUPAC Name: (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Description: The molecule is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.

SMILES: C/C=C/C(=O)C1=C(C)C=CCC1(C)C

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

InChI: InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 3.2