2-[(pent-4-en-1-yloxy)carbonyl](2H4)benzoic acid

• ChemBase ID: 174752
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1ccc(c(c1)C(=O)OCCCC=C)C(=O)O
• Canonical SMILES: C=CCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H14O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h2,4-5,7-8H,1,3,6,9H2,(H,14,15)
• InChIKey: HYCQCFCIEMXEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pent-4-en-1-yloxy)carbonyl](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(pent-4-en-1-yloxy)carbonyl](^2H₄)benzoic acid
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid, 1-(4-Penten-1-yl) Ester; 1,2-(Benzene-d4)dicarboxylic Acid Mono-4-pentenyl Ester; Mono(4-pentenyl)phthalate-d4

Database IDs

• PubChem SID: 164230662
• PubChem CID: 71750806

CALCULATED PROPERTIES

• Acid pKa: 3.0847256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7140118
• LogD (pH = 7.4): -0.36484188
• Log P: 3.0987854
• Molar Refractivity: 63.8582 cm^3
• Polarizability: 24.238377 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M566752

A labelled mono-substituted phthalate derivative used in the preparation of macrocyclic lactones.