4,4-diethyl 1,2-dimethyl butane-1,2,4,4-tetracarboxylate

• ChemBase ID: 78522
• Molecular Formular: C14H22O8
• Molecular Mass: 318.31968
• Monoisotopic Mass: 318.13146766
• SMILES: O(C(=O)CC(C(=O)OC)CC(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC(C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C14H22O8/c1-5-21-13(17)10(14(18)22-6-2)7-9(12(16)20-4)8-11(15)19-3/h9-10H,5-8H2,1-4H3
• InChIKey: PDGWFPBGXKTEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethyl 1,2-dimethyl butane-1,2,4,4-tetracarboxylate
• IUPAC Traditional name: 4,4-diethyl 1,2-dimethyl butane-1,2,4,4-tetracarboxylate
• Synonyms: 4,4-Diethyl 1,2-dimethyl butane-1,2,4,4-tetracarboxylate; 1-Ethyl 6-methyl 2-(ethoxycarbonyl)-4-(methoxycarbonyl)hexane-1,6-dioate

Database IDs

• PubChem SID: 162104438
• PubChem CID: 44118641

CALCULATED PROPERTIES

• Acid pKa: 7.604692
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7418977
• LogD (pH = 7.4): 0.53678846
• Log P: 0.7452699
• Molar Refractivity: 73.8442 cm^3
• Polarizability: 29.793436 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant