1,3-diethyl 2-pentylpropanedioate

• ChemBase ID: 108869
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CCCCCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3
• InChIKey: OQFYXOBMUBGANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-pentylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-pentylpropanedioate
• Synonyms: n-AMYLMALONIC ACID, DIETHYL ESTER

Database IDs

• CAS Number: 6065-59-4
• PubChem SID: 162094613
• PubChem CID: 80167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9948535
• LogD (pH = 7.4): 2.94365
• Log P: 2.9955478
• Molar Refractivity: 61.0017 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.231539

DETAILS

MP Biomedicals - 05209043

MP Biomedicals Rare Chemical collection