3-ethyloct-1-yn-1-ol;ethynol

C12H20O2 — CID 87836023

IUPAC3-ethyloct-1-yn-1-ol;ethynol
SMILESC#CO.CCCCCC(C#CO)CC
InChIInChI=1S/C10H18O.C2H2O/c1-3-5-6-7-10(4-2)8-9-11;1-2-3/h10-11H,3-7H2,1-2H3;1,3H
InChIKeyRJSFMWMNLUCQRY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.88
Rot. Bonds5

About 3-ethyloct-1-yn-1-ol;ethynol

3-ethyloct-1-yn-1-ol;ethynol (PubChem CID 87836023) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethyloct-1-yn-1-ol;ethynol.

Molecular Properties

Compound Name3-ethyloct-1-yn-1-ol;ethynol
PubChem CID87836023
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethyloct-1-yn-1-ol;ethynol
SMILESC#CO.CCCCCC(C#CO)CC
InChIInChI=1S/C10H18O.C2H2O/c1-3-5-6-7-10(4-2)8-9-11;1-2-3/h10-11H,3-7H2,1-2H3;1,3H
InChIKeyRJSFMWMNLUCQRY-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyloct-1-yn-1-ol;ethynol?
The IUPAC name of 3-ethyloct-1-yn-1-ol;ethynol (CID 87836023) is 3-ethyloct-1-yn-1-ol;ethynol.
What is the SMILES notation for 3-ethyloct-1-yn-1-ol;ethynol?
The canonical SMILES for 3-ethyloct-1-yn-1-ol;ethynol is C#CO.CCCCCC(C#CO)CC.
What is the InChIKey of 3-ethyloct-1-yn-1-ol;ethynol?
The InChIKey is RJSFMWMNLUCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C2H2O/c1-3-5-6-7-10(4-2)8-9-11;1-2-3/h10-11H,3-7H2,1-2H3;1,3H.
What are the key properties of 3-ethyloct-1-yn-1-ol;ethynol?
3-ethyloct-1-yn-1-ol;ethynol has a molecular weight of 196.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloct-1-yn-1-ol;ethynol is sourced from PubChem (CID 87836023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).