1-(ethoxycarbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 264074
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C1(CC1)(C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C7H10O4/c1-2-11-6(10)7(3-4-7)5(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: QQUZUWSSLUHHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(ethoxycarbonyl)cyclopropane-1-carboxylic acid; 1-(Ethoxycarbonyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 3697-66-3
• MDL Number: MFCD08690114
• PubChem SID: 164319984
• PubChem CID: 11789472

CALCULATED PROPERTIES

• Acid pKa: 3.8867447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8116145
• LogD (pH = 7.4): -2.4135294
• Log P: 0.80685943
• Molar Refractivity: 35.7788 cm^3
• Polarizability: 14.314583 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%; 95+%