(12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene

• ChemBase ID: 126466
• Molecular Formular: C20H32
• Molecular Mass: 272.46808
• Monoisotopic Mass: 272.25040102
• SMILES: C\1(=C\CC/C(=C/C[C@@H](C(=C)C)CC/C(=C/CC1)/C)/C)/C
• Canonical SMILES: C/C/1=C\C[C@H](CC/C(=C/CC/C(=C\CC1)/C)/C)C(=C)C
• InChI: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/t20-/m0/s1
• InChIKey: VWSPQDDPRITBAM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
• IUPAC Traditional name: (12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
• Synonyms: Neocembrene-A; Cembrene A

Database IDs

• CAS Number: 31570-39-5
• PubChem SID: 162220800
• PubChem CID: 5281384
• CHEMBL: 518765
• Chemspider ID: 4444741
• Wikipedia Title: Cembrene_A

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5392413
• LogD (pH = 7.4): 6.5392413
• Log P: 6.5392413
• Molar Refractivity: 94.0855 cm^3
• Polarizability: 36.026318 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C at 0.8 mmHg