2-ethylbutanedioic acid

• ChemBase ID: 91433
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: OC(=O)CC(CC)C(=O)O
• Canonical SMILES: CCC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: RVHOBHMAPRVOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanedioic acid
• IUPAC Traditional name: 2-ethylbutanedioic acid
• Synonyms: 2-Ethylsuccinic acid

Database IDs

• MDL Number: MFCD02258655
• PubChem SID: 162078132
• PubChem CID: 69466

CALCULATED PROPERTIES

• Acid pKa: 4.143567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9821828
• LogD (pH = 7.4): -4.1716404
• Log P: 0.589072
• Molar Refractivity: 32.7125 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant