octadecyl heptanoate

• ChemBase ID: 129617
• Molecular Formular: C25H50O2
• Molecular Mass: 382.6633
• Monoisotopic Mass: 382.38108084
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC
• InChI: InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3
• InChIKey: ABTZKZVAJTXGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl heptanoate
• IUPAC Traditional name: stearyl heptanoate
• Synonyms: Tegosoft SH; Stearyl heptanoate

Database IDs

• CAS Number: 66009-41-4
• EC Number: 266-065-4
• PubChem SID: 162223907
• PubChem CID: 105242
• Wikipedia Title: Stearyl_heptanoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.949219
• LogD (pH = 7.4): 9.949219
• Log P: 9.949219
• Molar Refractivity: 118.7313 cm^3
• Polarizability: 47.58289 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false