2-heptylnonanoate

• ChemBase ID: 112209
• Molecular Formular: C16H31O2-
• Molecular Mass: 255.41614
• Monoisotopic Mass: 255.23240523
• SMILES: CCCCCCCC(CCCCCCC)C(=O)[O-]
• Canonical SMILES: CCCCCCCC(C(=O)[O-])CCCCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/p-1
• InChIKey: QMTHILFALDMACK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptylnonanoate
• IUPAC Traditional name: 2-heptylnonanoate
• Synonyms: DIHEPTYLACETATE

Database IDs

• PubChem SID: 162106629
• PubChem CID: 23299131

CALCULATED PROPERTIES

• Acid pKa: 5.315839
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9523964
• LogD (pH = 7.4): 4.28258
• Log P: 6.3550005
• Molar Refractivity: 87.8942 cm^3
• Polarizability: 30.60571 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222921

MP Biomedicals Rare Chemical collection