1,4-dimethyl 2-ethylbutanedioate

• ChemBase ID: 91432
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: O(C(=O)CC(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)CC(C(=O)OC)CC
• InChI: InChI=1S/C8H14O4/c1-4-6(8(10)12-3)5-7(9)11-2/h6H,4-5H2,1-3H3
• InChIKey: RZZLQHQXWZLBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-ethylbutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-ethylbutanedioate
• Synonyms: Dimethyl 2-ethylsuccinate

Database IDs

• MDL Number: MFCD03093049
• PubChem SID: 162078131
• PubChem CID: 85673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8808601
• LogD (pH = 7.4): 0.8808601
• Log P: 0.8808601
• Molar Refractivity: 42.2507 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant