(2S,3S,6S)-3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 305180
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C=C[C@]1([C@H](C(=C)C)C(=O)[C@@H](CC1)C(C)C)C
• Canonical SMILES: C=C[C@]1(C)CC[C@H](C(=O)[C@H]1C(=C)C)C(C)C
• InChI: InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1
• InChIKey: GWHRSRIPLDHJHR-GZBFAFLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,6S)-3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: (2S,3S,6S)-3-ethenyl-6-isopropyl-3-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one
• Synonyms: 1,3-Elemadien-6-one; Shyobunone

Database IDs

• CAS Number: 21698-44-2

CALCULATED PROPERTIES

• Acid pKa: 18.831568
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4173436
• LogD (pH = 7.4): 4.4173436
• Log P: 4.4173436
• Molar Refractivity: 69.1419 cm^3
• Polarizability: 27.25522 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil