1,5-dibenzyl pentanedioate

• ChemBase ID: 166901
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1ccccc1COC(=O)CCCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
• InChIKey: PLZHJBTWPOYHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl pentanedioate
• Synonyms: Pentanedioic Acid 1,5-Bis(phenylmethyl) Ester; Dibenzyl Pentanedioate; Glutaric Acid Dibenzyl Ester; 1,5-Dibenzyl Glutarate

Database IDs

• CAS Number: 56977-08-3
• PubChem SID: 162261034
• PubChem CID: 5018465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.78682
• LogD (pH = 7.4): 3.78682
• Log P: 3.78682
• Molar Refractivity: 86.9014 cm^3
• Polarizability: 34.33255 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil