4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one

C10H15F3O2 — CID 91266895

IUPAC4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O2/c1-5-15-8(9(2,3)4)6-7(14)10(11,12)13/h6H,5H2,1-4H3
InChIKeyONWVEIDQFKZCBT-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds3

About 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one

4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one (PubChem CID 91266895) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
PubChem CID91266895
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O2/c1-5-15-8(9(2,3)4)6-7(14)10(11,12)13/h6H,5H2,1-4H3
InChIKeyONWVEIDQFKZCBT-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The IUPAC name of 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one (CID 91266895) is 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one.
What is the SMILES notation for 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The canonical SMILES for 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one is CCOC(=CC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The InChIKey is ONWVEIDQFKZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-5-15-8(9(2,3)4)6-7(14)10(11,12)13/h6H,5H2,1-4H3.
What are the key properties of 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one has a molecular weight of 224.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 91266895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).