2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 77793
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: O=C(C1CC1C(=O)O)OCC
• Canonical SMILES: CCOC(=O)C1CC1C(=O)O
• InChI: InChI=1S/C7H10O4/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)
• InChIKey: BRVQFDJETHFEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: Ethyl 2-carboxycyclopropane-1-carboxylate; 2-(Ethoxycarbonyl)cyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 167113-73-7
• MDL Number: MFCD06203270
• PubChem SID: 162042658
• PubChem CID: 317445

CALCULATED PROPERTIES

• Acid pKa: 4.068929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1615295
• LogD (pH = 7.4): -2.8363128
• Log P: 0.28189704
• Molar Refractivity: 35.8005 cm^3
• Polarizability: 14.314583 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant