{4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl}methanol

• ChemBase ID: 182151
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: C12C(C1(C)C)CC(C(=C2)C)CO
• Canonical SMILES: OCC1CC2C(C=C1C)C2(C)C
• InChI: InChI=1S/C11H18O/c1-7-4-9-10(11(9,2)3)5-8(7)6-12/h4,8-10,12H,5-6H2,1-3H3
• InChIKey: LUYUYAZOPRAIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl}methanol
• IUPAC Traditional name: {4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl}methanol

Database IDs

• PubChem SID: 164238061
• PubChem CID: 85800

CALCULATED PROPERTIES

• Acid pKa: 17.849308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7299557
• LogD (pH = 7.4): 1.7299557
• Log P: 1.7299557
• Molar Refractivity: 51.1226 cm^3
• Polarizability: 19.918749 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds