(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene

• ChemBase ID: 130252
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1
• Canonical SMILES: CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KKOXKGNSUHTUBV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
• IUPAC Traditional name: zingiberene
• Synonyms: Zingiberene

Database IDs

• CAS Number: 495-60-3
• EC Number: 207-804-2
• Beilstein Number: 2554989
• PubChem SID: 162224532
• PubChem CID: 92776
• CHEBI ID: 10115
• CHEMBL: 479020
• Chemspider ID: 83751
• MeSH Name: zingiberene
• Wikipedia Title: Zingiberene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.865251
• LogD (pH = 7.4): 4.865251
• Log P: 4.865251
• Molar Refractivity: 71.622 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134 - 135°C (at 2.0 kPa)
• Density: 871.3 mg cm^-3 (at 20 °C)
• Partition Coefficient: 6.375