(3E)-4-(4,6-dimethylcyclohex-3-en-1-yl)but-3-en-2-one

• ChemBase ID: 184397
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(=C\C(=O)C)/C1C(CC(=CC1)C)C
• Canonical SMILES: CC(=O)/C=C/C1CC=C(CC1C)C
• InChI: InChI=1S/C12H18O/c1-9-4-6-12(10(2)8-9)7-5-11(3)13/h4-5,7,10,12H,6,8H2,1-3H3/b7-5+
• InChIKey: MHYAPRSMSRBFFO-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4,6-dimethylcyclohex-3-en-1-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(4,6-dimethylcyclohex-3-en-1-yl)but-3-en-2-one

Database IDs

• PubChem SID: 164240307
• PubChem CID: 5368918

CALCULATED PROPERTIES

• Acid pKa: 19.841278
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0192344
• LogD (pH = 7.4): 3.0192344
• Log P: 3.0192344
• Molar Refractivity: 57.6136 cm^3
• Polarizability: 21.715933 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds