1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate

• ChemBase ID: 85655
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: O=C(C(C(=O)OCC)(CCC(C)C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(CCC(C)C)C
• InChI: InChI=1S/C13H24O4/c1-6-16-11(14)13(5,9-8-10(3)4)12(15)17-7-2/h10H,6-9H2,1-5H3
• InChIKey: LFMBZEGLMSBWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate
• Synonyms: diethyl 2-isopentyl-2-methylmalonate

Database IDs

• CAS Number: 121823-85-6
• MDL Number: MFCD00053035
• PubChem SID: 162072771
• PubChem CID: 233614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3940125
• LogD (pH = 7.4): 3.3940125
• Log P: 3.3940125
• Molar Refractivity: 65.4503 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH