(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one

• ChemBase ID: 306289
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: C1CC(=CCC(=C(C)C)C(=O)CC(=C1)C)C
• Canonical SMILES: CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C
• InChI: InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+
• InChIKey: CAULGCQHVOVVRN-SWZPTJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
• IUPAC Traditional name: (3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
• Synonyms: Germacrone

Database IDs

• CAS Number: 6902-91-6

CALCULATED PROPERTIES

• Acid pKa: 16.772755
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.110652
• LogD (pH = 7.4): 4.110652
• Log P: 4.110652
• Molar Refractivity: 71.782 cm^3
• Polarizability: 27.021826 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder