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

• ChemBase ID: 174745
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1ccc(c(c1)C(=O)OCCCC(O)C)C(=O)O
• Canonical SMILES: CC(CCCOC(=O)c1ccccc1C(=O)O)O
• InChI: InChI=1S/C13H16O5/c1-9(14)5-4-8-18-13(17)11-7-3-2-6-10(11)12(15)16/h2-3,6-7,9,14H,4-5,8H2,1H3,(H,15,16)
• InChIKey: PDIKFAUTXCJYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164230655
• PubChem CID: 71750802

CALCULATED PROPERTIES

• Acid pKa: 3.084727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4466712
• LogD (pH = 7.4): -1.5255259
• Log P: 1.938101
• Molar Refractivity: 65.5606 cm^3
• Polarizability: 25.141695 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M547552

A labelled mono-substituted phthalate derivative.