heptanoyl heptanoate

• ChemBase ID: 109551
• Molecular Formular: C14H26O3
• Molecular Mass: 242.35444
• Monoisotopic Mass: 242.18819469
• SMILES: CCCCCCC(=O)OC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)OC(=O)CCCCCC
• InChI: InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: DAPZDAPTZFJZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanoyl heptanoate
• IUPAC Traditional name: heptanoic acid, anhydride
• Synonyms: N-HEPTANOIC ANHYDRIDE

Database IDs

• CAS Number: 626-27-7
• PubChem SID: 162095173
• PubChem CID: 69376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6451015
• LogD (pH = 7.4): 4.6451015
• Log P: 4.6451015
• Molar Refractivity: 68.1438 cm^3
• Polarizability: 27.351429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211551

MP Biomedicals Rare Chemical collection