1,3-diheptyl propanedioate

• ChemBase ID: 106858
• Molecular Formular: C17H32O4
• Molecular Mass: 300.43358
• Monoisotopic Mass: 300.2300595
• SMILES: CCCCCCCOC(=O)CC(=O)OCCCCCCC
• Canonical SMILES: CCCCCCCOC(=O)CC(=O)OCCCCCCC
• InChI: InChI=1S/C17H32O4/c1-3-5-7-9-11-13-20-16(18)15-17(19)21-14-12-10-8-6-4-2/h3-15H2,1-2H3
• InChIKey: CHFMLRMNYRGUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diheptyl propanedioate
• IUPAC Traditional name: 1,3-diheptyl propanedioate
• Synonyms: DI-N-HEPTYL MALONATE

Database IDs

• CAS Number: 1117-18-6
• PubChem SID: 162087717
• PubChem CID: 3505781

CALCULATED PROPERTIES

• Acid pKa: 12.35942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.274328
• LogD (pH = 7.4): 5.1671753
• Log P: 5.275881
• Molar Refractivity: 83.8792 cm^3
• Polarizability: 33.571815 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201662

MP Biomedicals Rare Chemical collection