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

• ChemBase ID: 108791
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C=CCOC(=O)CC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)CC(=O)OCC=C
• InChI: InChI=1S/C9H12O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-4H,1-2,5-7H2
• InChIKey: AOESAXAWXYJFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1797-75-7
• PubChem SID: 162095649
• PubChem CID: 228227

CALCULATED PROPERTIES

• Acid pKa: 13.194127
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.421617
• LogD (pH = 7.4): 1.3144048
• Log P: 1.4231704
• Molar Refractivity: 46.8514 cm^3
• Polarizability: 18.396444 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208723

MP Biomedicals Rare Chemical collection