(6R)-6-(but-1-en-1-yl)cyclohepta-1,4-diene

• ChemBase ID: 127219
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CC/C=C/[C@H]1CC=CCC=C1
• Canonical SMILES: CC/C=C/[C@@H]1C=CCC=CC1
• InChI: InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/t11-/m0/s1
• InChIKey: KIFXGGYCNMHCSX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-(but-1-en-1-yl)cyclohepta-1,4-diene
• IUPAC Traditional name: (6R)-6-(but-1-en-1-yl)cyclohepta-1,4-diene
• Synonyms: (-)-Dictyopterene D'; Ectocarpene

Database IDs

• CAS Number: 33156-93-3
• PubChem SID: 162221541
• PubChem CID: 6440990
• Chemspider ID: 28290131
• Wikipedia Title: Ectocarpene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6469407
• LogD (pH = 7.4): 3.6469407
• Log P: 3.6469407
• Molar Refractivity: 53.9084 cm^3
• Polarizability: 19.633358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.908 g/mL