oct-5-yn-3-ol

• ChemBase ID: 106811
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCC#CCC(O)CC
• Canonical SMILES: CCC#CCC(CC)O
• InChI: InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h8-9H,3-4,7H2,1-2H3
• InChIKey: GGXQZVKQXYOPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-5-yn-3-ol
• IUPAC Traditional name: oct-5-yn-3-ol
• Synonyms: 5-OCTYN-3-OL

Database IDs

• CAS Number: 53723-18-5
• PubChem SID: 162087331
• PubChem CID: 143082

CALCULATED PROPERTIES

• Acid pKa: 17.532547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2182634
• LogD (pH = 7.4): 2.2182634
• Log P: 2.2182634
• Molar Refractivity: 39.6411 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201506

MP Biomedicals Rare Chemical collection