4-ethyloct-1-yn-3-ol

• ChemBase ID: 109680
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CCCCC(CC)C(O)C#C
• Canonical SMILES: CCCCC(C(C#C)O)CC
• InChI: InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
• InChIKey: CUUQUEAUUPYEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyloct-1-yn-3-ol
• IUPAC Traditional name: 1-octyn-3-ol, 4-ethyl-
• Synonyms: 4-ETHYL-1-OCTYN-3-OL

Database IDs

• CAS Number: 5877-42-9
• PubChem SID: 162095256
• PubChem CID: 93012

CALCULATED PROPERTIES

• Acid pKa: 15.910343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7918508
• LogD (pH = 7.4): 2.7918508
• Log P: 2.7918508
• Molar Refractivity: 47.6599 cm^3
• Polarizability: 18.679144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212170

MP Biomedicals Rare Chemical collection