3-ethylhept-1-yn-3-ol

• ChemBase ID: 112833
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CCCCC(O)(CC)C#C
• Canonical SMILES: CCCCC(C#C)(CC)O
• InChI: InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3
• InChIKey: TXCLTIFWSNGTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylhept-1-yn-3-ol
• IUPAC Traditional name: 3-ethylhept-1-yn-3-ol
• Synonyms: 3-ETHYL-1-HEPTYN-3-OL

Database IDs

• CAS Number: 5396-61-2
• PubChem SID: 162097611
• PubChem CID: 220863

CALCULATED PROPERTIES

• Acid pKa: 16.462248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3408399
• LogD (pH = 7.4): 2.3408399
• Log P: 2.3408399
• Molar Refractivity: 43.1485 cm^3
• Polarizability: 16.833944 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226054

MP Biomedicals Rare Chemical collection