4-(propanoyloxy)cyclohexane-1-carboxylic acid

• ChemBase ID: 811875
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=O)(CC)OC1CCC(CC1)C(=O)O
• Canonical SMILES: CCC(=O)OC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H16O4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h7-8H,2-6H2,1H3,(H,12,13)
• InChIKey: NNDZRVNBCYLKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propanoyloxy)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(propanoyloxy)cyclohexane-1-carboxylic acid
• Synonyms: 4-HYDROXY-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER ACETATE

Database IDs

• CAS Number: 103260-78-2

CALCULATED PROPERTIES

• Acid pKa: 4.3980145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5116839
• LogD (pH = 7.4): -1.2444329
• Log P: 1.6450993
• Molar Refractivity: 49.2938 cm^3
• Polarizability: 19.770178 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%