1,3-dimethyl 2-(propan-2-ylidene)propanedioate

• ChemBase ID: 290020
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O=C(OC)C(=C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C(=C(C)C)C(=O)OC
• InChI: InChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3
• InChIKey: QJASGQYZCPDCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(propan-2-ylidene)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(propan-2-ylidene)propanedioate
• Synonyms: Dimethyl 2-(propan-2-ylidene)malonate

Database IDs

• CAS Number: 22035-53-6
• PubChem SID: 180675551
• PubChem CID: 5162084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5086415
• LogD (pH = 7.4): 1.5086415
• Log P: 1.5086415
• Molar Refractivity: 42.8594 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%