3-methyl-5-phenylpentan-1-ol

• ChemBase ID: 119000
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(c1ccccc1)CC(CCO)C
• Canonical SMILES: OCCC(CCc1ccccc1)C
• InChI: InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
• InChIKey: OXYRENDGHPGWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylpentan-1-ol
• IUPAC Traditional name: 3-methyl-5-phenylpentan-1-ol
• Synonyms: 3-methyl-5-phenylpentan-1-ol

Database IDs

• PubChem SID: 162107247
• PubChem CID: 108312

CALCULATED PROPERTIES

• Acid pKa: 17.10979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1152823
• LogD (pH = 7.4): 3.1152823
• Log P: 3.1152823
• Molar Refractivity: 55.9805 cm^3
• Polarizability: 21.95165 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true