methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

• ChemBase ID: 183013
• Molecular Formular: C14H24O3
• Molecular Mass: 240.33856
• Monoisotopic Mass: 240.17254463
• SMILES: C1(=CC(CC(C1C(=O)OC)CCCCC)O)C
• Canonical SMILES: CCCCCC1CC(O)C=C(C1C(=O)OC)C
• InChI: InChI=1S/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3
• InChIKey: WQGFGVARUZYEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

Database IDs

• PubChem SID: 164238923
• PubChem CID: 2832852

CALCULATED PROPERTIES

• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.893705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.751973
• LogD (pH = 7.4): 2.751973
• Log P: 2.751973
• Molar Refractivity: 68.4817 cm^3
• Polarizability: 26.928368 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds