(3S,6S,9R)-3,9-dimethyl-6-(propan-2-yl)cyclodec-1-ene

• ChemBase ID: 127550
• Molecular Formular: C15H28
• Molecular Mass: 208.38282
• Monoisotopic Mass: 208.2191009
• SMILES: CC(C)[C@@H]1CC[C@H](C)C=CC[C@H](C)CC1
• Canonical SMILES: C[C@H]1CC=C[C@@H](C)CC[C@H](CC1)C(C)C
• InChI: InChI=1S/C15H28/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h5-6,12-15H,7-11H2,1-4H3/t13-,14+,15-/m1/s1
• InChIKey: IQSPYJZCWMAJLU-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S,9R)-3,9-dimethyl-6-(propan-2-yl)cyclodec-1-ene
• IUPAC Traditional name: (3S,6S,9R)-6-isopropyl-3,9-dimethylcyclodec-1-ene
• Synonyms: (-)-Germacrene AGermacra-3,9,11-triene; (E,E)-1,5-cyclodecadiene; 1,5-dimethyl-8-(1-methylethenyl)-,(1E,5E,8S)-1,5-cyclodecadiene; 1,5-dimethyl-8-(1-methylethenyl)-,(S-(E,E))-; Germacrene

Database IDs

• CAS Number: 28387-44-2
• PubChem SID: 162221869
• PubChem CID: 20111820
• Chemspider ID: 16787784
• Wikipedia Title: Germacrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.67641
• LogD (pH = 7.4): 5.67641
• Log P: 5.67641
• Molar Refractivity: 69.922 cm^3
• Polarizability: 27.475964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 236.4°C
• Density: 0.793 g/mL