(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

• ChemBase ID: 5065
• Molecular Formular: C16H30O5
• Molecular Mass: 302.4064
• Monoisotopic Mass: 302.20932406
• SMILES: O=C(CCCCCCCC)OC[C@@H](OC(=O)CCC)CO
• Canonical SMILES: CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC)CO
• InChI: InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
• InChIKey: JCEXPOMAGTUEEX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
• IUPAC Traditional name: (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
• Synonyms: (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

Database IDs

• PubChem SID: 160968496; 99443887
• PubChem CID: 448271

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5562892
• LogD (pH = 7.4): 3.5562892
• Log P: 3.5562892
• Molar Refractivity: 80.2799 cm^3
• Polarizability: 32.37387 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -3.62
• Solubility (Water): 7.21e-02 g/l

DETAILS

DrugBank - DB07416

Drug information: experimental