(1R,2S)-3-methylidenecyclopropane-1,2-dicarboxylic acid

• ChemBase ID: 81950
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: OC(=O)[C@@H]1[C@@H](C1=C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C(=C)[C@@H]1C(=O)O
• InChI: InChI=1S/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4+
• InChIKey: XZVHROKAQFFOCA-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-3-methylidenecyclopropane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2S)-3-methylidenecyclopropane-1,2-dicarboxylic acid
• Synonyms: 3-Methylenecyclopropane-trans-1,2-dicarboxylic acid

Database IDs

• CAS Number: 499-02-5
• MDL Number: MFCD00001312
• PubChem SID: 162069069
• PubChem CID: 736803

CALCULATED PROPERTIES

• Acid pKa: 3.4652748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5784473
• LogD (pH = 7.4): -5.510468
• Log P: -0.2814317
• Molar Refractivity: 30.6089 cm^3
• Polarizability: 12.026327 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive