1,3-dimethyl 2-hydroxycyclohexane-1,3-dicarboxylate

• ChemBase ID: 87124
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: O=C(C1C(C(C(=O)OC)CCC1)O)OC
• Canonical SMILES: COC(=O)C1CCCC(C1O)C(=O)OC
• InChI: InChI=1S/C10H16O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-8,11H,3-5H2,1-2H3
• InChIKey: RYFNDYHIFMQLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-hydroxycyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 2-hydroxycyclohexane-1,3-dicarboxylate
• Synonyms: Dimethyl 2-hydroxycyclohexane-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD00110728
• PubChem SID: 162074240
• PubChem CID: 236596

CALCULATED PROPERTIES

• Acid pKa: 14.178066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32978553
• LogD (pH = 7.4): 0.32978544
• Log P: 0.32978553
• Molar Refractivity: 50.9855 cm^3
• Polarizability: 20.688139 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant