(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one

C11H17F3O — CID 89210037

IUPAC(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one
SMILESCC(C)(C)/C=C/C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-9(2,3)6-7-10(4,5)8(15)11(12,13)14/h6-7H,1-5H3/b7-6+
InChIKeyOKPGICKJXQWWLO-VOTSOKGWSA-N
MW222.25 g/mol
LogP3.75
Rot. Bonds2

About (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one

(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one (PubChem CID 89210037) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one
PubChem CID89210037
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one
SMILESCC(C)(C)/C=C/C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-9(2,3)6-7-10(4,5)8(15)11(12,13)14/h6-7H,1-5H3/b7-6+
InChIKeyOKPGICKJXQWWLO-VOTSOKGWSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7,8,8,9,9,9-Nonafluoro-2,2-dimethylnon-4-en-3-one
CID 71333643
6,6,6-Trifluoro-2,2-dimethyl-5-(trifluoromethyl)hex-4-en-3-one
CID 293593
(E)-7-fluoro-3,3-dimethylhept-4-en-2-one
CID 13275791
(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one
CID 101156797
(Z)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one
CID 101156798
(E)-1-fluoro-2,2,6,6-tetramethylhept-4-en-3-one
CID 19843741
1-Fluoro-2,2,6,6-tetramethylhept-4-en-3-one
CID 53726294
(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one
CID 59951353
(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one
CID 87916378
1,1,1-Trifluoro-3,3-dimethylhepta-4,5-dien-2-one
CID 89210305
1,1,1-Trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one
CID 89210387

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one (CID 89210037) is (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one is CC(C)(C)/C=C/C(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one?
The InChIKey is OKPGICKJXQWWLO-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17F3O/c1-9(2,3)6-7-10(4,5)8(15)11(12,13)14/h6-7H,1-5H3/b7-6+.
What are the key properties of (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one?
(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one has a molecular weight of 222.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one is sourced from PubChem (CID 89210037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).