12-ethoxy-12-oxododecanoic acid

• ChemBase ID: 168301
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: C(CCCCCCCCCC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C14H26O4/c1-2-18-14(17)12-10-8-6-4-3-5-7-9-11-13(15)16/h2-12H2,1H3,(H,15,16)
• InChIKey: VJOPNKODAZUCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-ethoxy-12-oxododecanoic acid
• IUPAC Traditional name: 12-ethoxy-12-oxododecanoic acid
• Synonyms: Dodecanedioic Acid 1-Ethyl Ester; Dodecanedioic Acid Monoethyl Ester; Monoethyl 1,10-Decanedicarboxylate; Monoethyl Dodecanedioate; 11-Ethoxycarbonyldodecanoic Acid

Database IDs

• CAS Number: 66003-63-2
• PubChem SID: 162262433
• PubChem CID: 560435

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.004963
• LogD (pH = 7.4): 1.2458278
• Log P: 3.6607683
• Molar Refractivity: 69.8627 cm^3
• Polarizability: 27.808912 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 63-66°C

Safety Information

• Storage Condition: -20°C Freezer