2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol

C7H6F6O2 — CID 140706155

IUPAC2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol
SMILESCCOC(O)(C#CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-15-5(14,7(11,12)13)3-4-6(8,9)10/h14H,2H2,1H3
InChIKeyFZKXPCTWFSXIDL-UHFFFAOYSA-N
MW236.11 g/mol
LogP1.84
Rot. Bonds2

About 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol

2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol (PubChem CID 140706155) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol.

Molecular Properties

Compound Name2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol
PubChem CID140706155
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol
SMILESCCOC(O)(C#CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-15-5(14,7(11,12)13)3-4-6(8,9)10/h14H,2H2,1H3
InChIKeyFZKXPCTWFSXIDL-UHFFFAOYSA-N
XLogP1.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol?
The IUPAC name of 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol (CID 140706155) is 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol.
What is the SMILES notation for 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol?
The canonical SMILES for 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol is CCOC(O)(C#CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol?
The InChIKey is FZKXPCTWFSXIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-2-15-5(14,7(11,12)13)3-4-6(8,9)10/h14H,2H2,1H3.
What are the key properties of 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol?
2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol has a molecular weight of 236.11 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol is sourced from PubChem (CID 140706155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).