(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione

C7H7F3O3 — CID 134873560

IUPAC(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione
SMILESCO/C=C/C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-13-3-2-5(11)4-6(12)7(8,9)10/h2-3H,4H2,1H3/b3-2+
InChIKeyQALWFEVSCZWFSP-NSCUHMNNSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds4

About (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione

(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione (PubChem CID 134873560) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione
PubChem CID134873560
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Name(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione
SMILESCO/C=C/C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-13-3-2-5(11)4-6(12)7(8,9)10/h2-3H,4H2,1H3/b3-2+
InChIKeyQALWFEVSCZWFSP-NSCUHMNNSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 5709222
(E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluoro-1-hexene-3-one
CID 15814699
1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 53826281
4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 2780395
(3E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
1,1,1-Trifluoro-4-methoxy-3-butene-2-one
CID 17804658
1,1,1-Trifluoro-4-methoxy-3-buten-2-one
CID 53727336
(Z)-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 21860859
Ethoxymethyleneacetylacetone
CID 53800728
5-Ethoxy-1,1,1,2,2-pentafluoro-4-penten-3-one
CID 3729085

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione?
The IUPAC name of (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione (CID 134873560) is (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione.
What is the SMILES notation for (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione?
The canonical SMILES for (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione is CO/C=C/C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione?
The InChIKey is QALWFEVSCZWFSP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-13-3-2-5(11)4-6(12)7(8,9)10/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione?
(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione has a molecular weight of 196.12 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione is sourced from PubChem (CID 134873560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).