7-ethoxy-3,7-dimethyloct-1-yn-3-ol

• ChemBase ID: 121633
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(#C)C(O)(CCCC(OCC)(C)C)C
• Canonical SMILES: CCOC(CCCC(C#C)(O)C)(C)C
• InChI: InChI=1S/C12H22O2/c1-6-12(5,13)10-8-9-11(3,4)14-7-2/h1,13H,7-10H2,2-5H3
• InChIKey: LDOYBNYRDULLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3,7-dimethyloct-1-yn-3-ol
• IUPAC Traditional name: 7-ethoxy-3,7-dimethyloct-1-yn-3-ol
• Synonyms: 7-ethoxy-3,7-dimethyloct-1-yn-3-ol

Database IDs

• PubChem SID: 162215986
• PubChem CID: 4893535

CALCULATED PROPERTIES

• Acid pKa: 15.888836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0787249
• LogD (pH = 7.4): 2.0787249
• Log P: 2.0787249
• Molar Refractivity: 59.11 cm^3
• Polarizability: 23.044737 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true