1,7-bis(prop-2-en-1-yl) heptanedioate

• ChemBase ID: 111710
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: C=CCOC(=O)CCCCCC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)CCCCCC(=O)OCC=C
• InChI: InChI=1S/C13H20O4/c1-3-10-16-12(14)8-6-5-7-9-13(15)17-11-4-2/h3-4H,1-2,5-11H2
• InChIKey: SQBBIIARQXLCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-bis(prop-2-en-1-yl) heptanedioate
• IUPAC Traditional name: 1,7-bis(prop-2-en-1-yl) heptanedioate
• Synonyms: DIALLYL PIMELATE

Database IDs

• CAS Number: 91906-66-0
• PubChem SID: 162098147
• PubChem CID: 243220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6895108
• LogD (pH = 7.4): 2.6895108
• Log P: 2.6895108
• Molar Refractivity: 65.2036 cm^3
• Polarizability: 25.730791 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220500

MP Biomedicals Rare Chemical collection