2-ethylhexa-2,4-dienedioic acid

• ChemBase ID: 112510
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: CC/C(=C/C=C/C(=O)O)/C(=O)O
• Canonical SMILES: CC/C(=C/C=C/C(=O)O)/C(=O)O
• InChI: InChI=1S/C8H10O4/c1-2-6(8(11)12)4-3-5-7(9)10/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
• InChIKey: ZVCOADRIYDXRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexa-2,4-dienedioic acid
• IUPAC Traditional name: 2-ethylhexa-2,4-dienedioic acid
• Synonyms: α,α'-DIMETHYL-cis, cis-MUCONIC ACID

Database IDs

• PubChem SID: 162106693
• PubChem CID: 25795729

CALCULATED PROPERTIES

• Acid pKa: 4.1009665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80377364
• LogD (pH = 7.4): -4.298634
• Log P: 1.3264205
• Molar Refractivity: 43.8837 cm^3
• Polarizability: 16.091768 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224484

MP Biomedicals Rare Chemical collection