1,3-diethyl 2-ethyl-2-pentylpropanedioate

• ChemBase ID: 111784
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: CCCCCC(CC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCCC(C(=O)OCC)(C(=O)OCC)CC
• InChI: InChI=1S/C14H26O4/c1-5-9-10-11-14(6-2,12(15)17-7-3)13(16)18-8-4/h5-11H2,1-4H3
• InChIKey: MACVCMUXFXTPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-ethyl-2-pentylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-ethyl-2-pentylpropanedioate
• Synonyms: DIETHYL ETHYL-n-AMYLMALONATE

Database IDs

• CAS Number: 5408-35-5
• PubChem SID: 162097271
• PubChem CID: 223299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9961307
• LogD (pH = 7.4): 3.9961307
• Log P: 3.9961307
• Molar Refractivity: 70.1037 cm^3
• Polarizability: 28.057285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220929

MP Biomedicals Rare Chemical collection