(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione

C9H9F3O3 — CID 15446445

IUPAC(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione
SMILESCC(=O)C(/C=C/C(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H9F3O3/c1-5(13)7(6(2)14)3-4-8(15)9(10,11)12/h3-4,7H,1-2H3/b4-3+
InChIKeyZTGPYVCAHPXEHE-ONEGZZNKSA-N
MW222.16 g/mol
LogP1.47
Rot. Bonds4

About (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione

(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione (PubChem CID 15446445) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione.

Molecular Properties

Compound Name(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione
PubChem CID15446445
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione
SMILESCC(=O)C(/C=C/C(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H9F3O3/c1-5(13)7(6(2)14)3-4-8(15)9(10,11)12/h3-4,7H,1-2H3/b4-3+
InChIKeyZTGPYVCAHPXEHE-ONEGZZNKSA-N
XLogP1.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-hepten-4-one
CID 5362588
Filbertone
CID 7567850
5-Methyl-2-hepten-4-one, (2Z)-
CID 89357606
5-Methyl-2-hepten-4-one (natural)
CID 517791
2-Allyl-1-trifluoromethylbutandione-1,3
CID 550413
5-Methyl-2-hepten-4-one, (R)-
CID 643135
(E)-1,1,1-trifluoro-5-methylhept-2-en-4-one
CID 44248476
(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione
CID 134893248
(E)-3-acetyl-7,7-dimethyl-4-(trifluoromethyl)oct-4-ene-2,6-dione
CID 178327096
4-Keto-5-allyl-2-cyclopentenone
CID 12877518
(S)-5-methylhept-2-en-4-one
CID 90876176
Isopropylmethyleneacetylacetone
CID 129786353

Frequently Asked Questions

What is the IUPAC name of (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione?
The IUPAC name of (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione (CID 15446445) is (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione.
What is the SMILES notation for (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione?
The canonical SMILES for (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione is CC(=O)C(/C=C/C(=O)C(F)(F)F)C(C)=O.
What is the InChIKey of (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione?
The InChIKey is ZTGPYVCAHPXEHE-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-5(13)7(6(2)14)3-4-8(15)9(10,11)12/h3-4,7H,1-2H3/b4-3+.
What are the key properties of (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione?
(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione has a molecular weight of 222.16 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione is sourced from PubChem (CID 15446445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).