1,3-dimethyl 2,2-bis(prop-2-en-1-yl)propanedioate

• ChemBase ID: 111709
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: COC(=O)C(CC=C)(CC=C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)(CC=C)CC=C
• InChI: InChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3
• InChIKey: SZIREXDQZMDDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2,2-bis(prop-2-en-1-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2,2-bis(prop-2-en-1-yl)propanedioate
• Synonyms: DIALLYL GLUTARATE

Database IDs

• CAS Number: 35357-77-8
• EC Number: 252-526-7
• PubChem SID: 162097248
• PubChem CID: 3084608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2299702
• LogD (pH = 7.4): 2.2299702
• Log P: 2.2299702
• Molar Refractivity: 56.0937 cm^3
• Polarizability: 22.059841 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220499

MP Biomedicals Rare Chemical collection