1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate

• ChemBase ID: 138078
• Molecular Formular: C31H40O6
• Molecular Mass: 508.6457
• Monoisotopic Mass: 508.282489
• SMILES: CCOC(=O)C(Cc1ccc(cc1)C(=O)C(C)(C)C)(Cc1ccc(cc1)C(=O)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)C(=O)C(C)(C)C)Cc1ccc(cc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C31H40O6/c1-9-36-27(34)31(28(35)37-10-2,19-21-11-15-23(16-12-21)25(32)29(3,4)5)20-22-13-17-24(18-14-22)26(33)30(6,7)8/h11-18H,9-10,19-20H2,1-8H3
• InChIKey: IVRFWIFJCNFJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate
• Synonyms: Diethyl bis(4-pivaloylbenzyl)malonate; 双(4-特戊酰苄基)丙二酸二乙酯

Database IDs

• CAS Number: 53780-45-3
• MDL Number: MFCD00009654
• PubChem SID: 162232336
• PubChem CID: 635081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.6444006
• LogD (pH = 7.4): 7.6444006
• Log P: 7.6444006
• Molar Refractivity: 144.7011 cm^3
• Polarizability: 56.53991 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C31H40O6