6-(trifluoromethyl)hept-6-en-4-yn-3-ol

C8H9F3O — CID 130127814

IUPAC6-(trifluoromethyl)hept-6-en-4-yn-3-ol
SMILESC=C(C#CC(O)CC)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-7(12)5-4-6(2)8(9,10)11/h7,12H,2-3H2,1H3
InChIKeyRLGMYAKPUVROAR-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.88
Rot. Bonds1

About 6-(trifluoromethyl)hept-6-en-4-yn-3-ol

6-(trifluoromethyl)hept-6-en-4-yn-3-ol (PubChem CID 130127814) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 6-(trifluoromethyl)hept-6-en-4-yn-3-ol.

Molecular Properties

Compound Name6-(trifluoromethyl)hept-6-en-4-yn-3-ol
PubChem CID130127814
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name6-(trifluoromethyl)hept-6-en-4-yn-3-ol
SMILESC=C(C#CC(O)CC)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-7(12)5-4-6(2)8(9,10)11/h7,12H,2-3H2,1H3
InChIKeyRLGMYAKPUVROAR-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)hept-6-en-4-yn-3-ol?
The IUPAC name of 6-(trifluoromethyl)hept-6-en-4-yn-3-ol (CID 130127814) is 6-(trifluoromethyl)hept-6-en-4-yn-3-ol.
What is the SMILES notation for 6-(trifluoromethyl)hept-6-en-4-yn-3-ol?
The canonical SMILES for 6-(trifluoromethyl)hept-6-en-4-yn-3-ol is C=C(C#CC(O)CC)C(F)(F)F.
What is the InChIKey of 6-(trifluoromethyl)hept-6-en-4-yn-3-ol?
The InChIKey is RLGMYAKPUVROAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-3-7(12)5-4-6(2)8(9,10)11/h7,12H,2-3H2,1H3.
What are the key properties of 6-(trifluoromethyl)hept-6-en-4-yn-3-ol?
6-(trifluoromethyl)hept-6-en-4-yn-3-ol has a molecular weight of 178.15 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)hept-6-en-4-yn-3-ol is sourced from PubChem (CID 130127814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).