[1-(hydroxymethyl)-4-methylcyclohex-3-en-1-yl]methanol

• ChemBase ID: 118958
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(CC=C(CC1)C)(CO)CO
• Canonical SMILES: OCC1(CO)CCC(=CC1)C
• InChI: InChI=1S/C9H16O2/c1-8-2-4-9(6-10,7-11)5-3-8/h2,10-11H,3-7H2,1H3
• InChIKey: JTRLVVUONAUOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)-4-methylcyclohex-3-en-1-yl]methanol
• IUPAC Traditional name: [1-(hydroxymethyl)-4-methylcyclohex-3-en-1-yl]methanol
• Synonyms: (4-methylcyclohex-3-ene-1,1-diyl)dimethanol

Database IDs

• PubChem SID: 162107216
• PubChem CID: 3809023

CALCULATED PROPERTIES

• Acid pKa: 14.728888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5743755
• LogD (pH = 7.4): 0.5743755
• Log P: 0.5743755
• Molar Refractivity: 45.5777 cm^3
• Polarizability: 17.573761 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds