2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one

• ChemBase ID: 184030
• Molecular Formular: C25H30O2
• Molecular Mass: 362.5045
• Monoisotopic Mass: 362.2245802
• SMILES: C\1(=C\c2ccccc2)/C(=O)C(CC2C(=O)C(C3=CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1C(CCCC1C1=CCCCC1)CC1CC/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2/b21-16+
• InChIKey: HWZZEAVSPCVWGA-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one

Database IDs

• PubChem SID: 164239940
• PubChem CID: 5904988

CALCULATED PROPERTIES

• Acid pKa: 17.352842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.502919
• LogD (pH = 7.4): 6.502919
• Log P: 6.502919
• Molar Refractivity: 111.3609 cm^3
• Polarizability: 42.899483 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds