heptyl 2,2-dimethylnonanoate

• ChemBase ID: 112493
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCOC(=O)C(C)(C)CCCCCCC
• Canonical SMILES: CCCCCCCOC(=O)C(CCCCCCC)(C)C
• InChI: InChI=1S/C18H36O2/c1-5-7-9-11-13-15-18(3,4)17(19)20-16-14-12-10-8-6-2/h5-16H2,1-4H3
• InChIKey: RFVPEBMHMXDILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl 2,2-dimethylnonanoate
• IUPAC Traditional name: heptyl 2,2-dimethylnonanoate
• Synonyms: DIMETHYL HEPTYL PELARGONATE

Database IDs

• PubChem SID: 162106728
• PubChem CID: 25021564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.047102
• LogD (pH = 7.4): 7.047102
• Log P: 7.047102
• Molar Refractivity: 86.3978 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224406

MP Biomedicals Rare Chemical collection