2-{[(4-oxopentyl)oxy]carbonyl}(2H4)benzoic acid

• ChemBase ID: 174748
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c1ccc(c(c1)C(=O)OCCCC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)CCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H14O5/c1-9(14)5-4-8-18-13(17)11-7-3-2-6-10(11)12(15)16/h2-3,6-7H,4-5,8H2,1H3,(H,15,16)
• InChIKey: PONNZCAISKYXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-oxopentyl)oxy]carbonyl}(^2H₄)benzoic acid
• IUPAC Traditional name: 2-{[(4-oxopentyl)oxy]carbonyl}(^2H₄)benzoic acid
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid Mono-4-oxopentyl Ester; Mono(4-oxopentyl)phthalate-d4

Database IDs

• PubChem SID: 164230658
• PubChem CID: 71750804

CALCULATED PROPERTIES

• Acid pKa: 3.0847254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4171854
• LogD (pH = 7.4): -1.4960388
• Log P: 1.9675884
• Molar Refractivity: 64.4296 cm^3
• Polarizability: 24.60239 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M566702

A labelled mono-substituted phthalate derivative.