(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one

C7H5F3O2 — CID 12015363

IUPAC(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one
SMILESCO/C=C\C#CC(=O)C(F)(F)F
InChIInChI=1S/C7H5F3O2/c1-12-5-3-2-4-6(11)7(8,9)10/h3,5H,1H3/b5-3-
InChIKeyIZPMZHIAXKNFLR-HYXAFXHYSA-N
MW178.11 g/mol
LogP1.28
Rot. Bonds1

About (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one

(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one (PubChem CID 12015363) has the molecular formula C7H5F3O2 and a molecular weight of 178.11 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one
PubChem CID12015363
Molecular FormulaC7H5F3O2
Molecular Weight178.11 g/mol
Exact Mass178.02
IUPAC Name(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one
SMILESCO/C=C\C#CC(=O)C(F)(F)F
InChIInChI=1S/C7H5F3O2/c1-12-5-3-2-4-6(11)7(8,9)10/h3,5H,1H3/b5-3-
InChIKeyIZPMZHIAXKNFLR-HYXAFXHYSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one (CID 12015363) is (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one is CO/C=C\C#CC(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one?
The InChIKey is IZPMZHIAXKNFLR-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H5F3O2/c1-12-5-3-2-4-6(11)7(8,9)10/h3,5H,1H3/b5-3-.
What are the key properties of (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one?
(Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one has a molecular weight of 178.11 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-6-methoxyhex-5-en-3-yn-2-one is sourced from PubChem (CID 12015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).