methyl 3,4-dihydroxycyclohexane-1-carboxylate

• ChemBase ID: 811827
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C1(CC(C(CC1)O)O)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(C(C1)O)O
• InChI: InChI=1S/C8H14O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,9-10H,2-4H2,1H3
• InChIKey: SHNNPNZMDZPVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 3,4-dihydroxycyclohexane-1-carboxylate
• Synonyms: 3,4-DIHYDROXY-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.892911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4255716
• LogD (pH = 7.4): -0.4255717
• Log P: -0.42557156
• Molar Refractivity: 41.646 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%