1,3-dimethyl 2-cyclohexylpropanedioate

• ChemBase ID: 296162
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: COC(=O)C(C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)C1CCCCC1
• InChI: InChI=1S/C11H18O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h8-9H,3-7H2,1-2H3
• InChIKey: CULITIDIVVTWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-cyclohexylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-cyclohexylpropanedioate
• Synonyms: Cyclohexylmalonic acid dimethyl ester; Dimethyl cyclohexylmalonate; 环己基丙二酸二甲酯

Database IDs

• CAS Number: 49769-76-8
• MDL Number: MFCD05666206
• PubChem SID: 180681693
• PubChem CID: 2793740

CALCULATED PROPERTIES

• Acid pKa: 14.4007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.105225
• LogD (pH = 7.4): 2.1052248
• Log P: 2.105225
• Molar Refractivity: 54.2509 cm^3
• Polarizability: 21.83888 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4565

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%