[(2,2-dimethylpropanoyl)oxy]methyl 2-propylpentanoate

• ChemBase ID: 130119
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: O=C(OCOC(=O)C(C)(C)C)C(CCC)CCC
• Canonical SMILES: CCCC(C(=O)OCOC(=O)C(C)(C)C)CCC
• InChI: InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3
• InChIKey: DJEFRLDEQKSNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethylpropanoyl)oxy]methyl 2-propylpentanoate
• IUPAC Traditional name: valproate pivoxil
• Synonyms: Valproate pivoxil

Database IDs

• CAS Number: 77372-61-3
• PubChem SID: 162224404
• PubChem CID: 71160
• Chemspider ID: 64301
• Unique Ingredient Identifier: 9F5A05A29T
• Wikipedia Title: Valproate_pivoxil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6050057
• LogD (pH = 7.4): 4.6050057
• Log P: 4.6050057
• Molar Refractivity: 68.9739 cm^3
• Polarizability: 28.057285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only