1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethan-1-one

• ChemBase ID: 119029
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: C1(C(CC(=CC1)CCC=C(C)C)C)(C(=O)C)C
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)(C)C(=O)C)C
• InChI: InChI=1S/C16H26O/c1-12(2)7-6-8-15-9-10-16(5,14(4)17)13(3)11-15/h7,9,13H,6,8,10-11H2,1-5H3
• InChIKey: QKKSNZVRCDPKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone
• Synonyms: 1-(1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl)ethanone

Database IDs

• PubChem SID: 162107302
• PubChem CID: 93686

CALCULATED PROPERTIES

• Acid pKa: 19.264702
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.603969
• LogD (pH = 7.4): 4.603969
• Log P: 4.603969
• Molar Refractivity: 75.6478 cm^3
• Polarizability: 29.1018 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds