1-(hydroxymethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 308513
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1(C(=O)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)O
• InChI: InChI=1S/C5H8O3/c6-3-5(1-2-5)4(7)8/h6H,1-3H2,(H,7,8)
• InChIKey: TYFMINBPAYVYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(hydroxymethyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(hydroxymethyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 49640-66-6
• MDL Number: MFCD17078844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.531467
• LogD (pH = 7.4): -3.233114
• Log P: -0.16830635
• Molar Refractivity: 26.3186 cm^3
• Polarizability: 10.458311 Å^3
• Polar Surface Area: 57.53 Å^2