(decyloxy)methanol

• ChemBase ID: 3706
• Molecular Formular: C11H24O2
• Molecular Mass: 188.30706
• Monoisotopic Mass: 188.17763001
• SMILES: C(OCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCOCO
• InChI: InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3
• InChIKey: CDMVCFBAVCCGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (decyloxy)methanol
• IUPAC Traditional name: decyloxy-methanol
• Synonyms: Decyloxy-Methanol

Database IDs

• PubChem SID: 160967144; 46505519
• PubChem CID: 4629337

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5358593
• LogD (pH = 7.4): 3.5358584
• Log P: 3.5358593
• Molar Refractivity: 55.5939 cm^3
• Polarizability: 22.300985 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.07
• LOG S: -3.54
• Solubility (Water): 5.47e-02 g/l

DETAILS

DrugBank - DB04082

Drug information: experimental