(3R,4R)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)-1-(propan-2-yl)cyclohex-1-ene

• ChemBase ID: 127234
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@]1(C=C)[C@@H](C(=C)C)C=C(C(C)C)CC1
• Canonical SMILES: C=C[C@@]1(C)CCC(=C[C@@H]1C(=C)C)C(C)C
• InChI: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1
• InChIKey: MXDMETWAEGIFOE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)-1-(propan-2-yl)cyclohex-1-ene
• IUPAC Traditional name: (3R,4R)-4-ethenyl-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)cyclohex-1-ene
• Synonyms: Elemene

Database IDs

• CAS Number: 11029-06-4
• PubChem SID: 162221555
• PubChem CID: 80048; 12309449
• Wikipedia Title: Elemene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.679047
• LogD (pH = 7.4): 4.679047
• Log P: 4.679047
• Molar Refractivity: 69.2987 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true