4-acetyl-4-(ethoxycarbonyl)heptanedioic acid

• ChemBase ID: 80368
• Molecular Formular: C12H18O7
• Molecular Mass: 274.26712
• Monoisotopic Mass: 274.10525292
• SMILES: O=C(C(CCC(=O)O)(CCC(=O)O)C(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: OYYWSHUPASUUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid
• IUPAC Traditional name: 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid
• Synonyms: 4-Acetyl-4-(ethoxycarbonyl)pimelic acid; 3-Acetyl-3-(ethoxycarbonyl)pentane-1,5-dicarboxylic acid; Ethyl 2,2-bis(2-carboxyethyl)acetoacetate; 4-Acetyl-4-(ethoxycarbonyl)heptane-1,7-dioic acid

Database IDs

• CAS Number: 72653-14-6
• MDL Number: MFCD00052373
• PubChem SID: 162067488
• PubChem CID: 2776054

CALCULATED PROPERTIES

• Acid pKa: 3.796866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0131824
• LogD (pH = 7.4): -5.3862157
• Log P: 0.738002
• Molar Refractivity: 62.8669 cm^3
• Polarizability: 24.937778 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: Irritant/Store under Argon