4-butyl-2,2-dimethyloxan-4-ol

• ChemBase ID: 187416
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: C1(CC(CCO1)(O)CCCC)(C)C
• Canonical SMILES: CCCCC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C11H22O2/c1-4-5-6-11(12)7-8-13-10(2,3)9-11/h12H,4-9H2,1-3H3
• InChIKey: SHIPTBBPEMDPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2,2-dimethyloxan-4-ol
• IUPAC Traditional name: 4-butyl-2,2-dimethyloxan-4-ol

Database IDs

• PubChem SID: 164243326
• PubChem CID: 4653272

CALCULATED PROPERTIES

• Acid pKa: 14.615376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8319972
• LogD (pH = 7.4): 1.831997
• Log P: 1.8319972
• Molar Refractivity: 54.158 cm^3
• Polarizability: 21.570658 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds