2,6-dimethylheptan-4-yl nonanoate

• ChemBase ID: 107784
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCC(=O)OC(CC(C)C)CC(C)C
• Canonical SMILES: CCCCCCCCC(=O)OC(CC(C)C)CC(C)C
• InChI: InChI=1S/C18H36O2/c1-6-7-8-9-10-11-12-18(19)20-17(13-15(2)3)14-16(4)5/h15-17H,6-14H2,1-5H3
• InChIKey: QXBDEBBPBHDWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptan-4-yl nonanoate
• IUPAC Traditional name: 2,6-dimethylheptan-4-yl nonanoate
• Synonyms: DIISOBUTYLCARBINYL PELARGONATE

Database IDs

• PubChem SID: 162106085
• PubChem CID: 24884342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5720997
• LogD (pH = 7.4): 6.5720997
• Log P: 6.5720997
• Molar Refractivity: 86.1603 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205038

MP Biomedicals Rare Chemical collection