(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one

C10H15F3O — CID 89210387

IUPAC(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one
SMILESCC/C(C)=C/C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-5-7(2)6-9(3,4)8(14)10(11,12)13/h6H,5H2,1-4H3/b7-6+
InChIKeyMDUAIPQVJMAQMS-VOTSOKGWSA-N
MW208.22 g/mol
LogP3.50
Rot. Bonds3

About (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one

(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one (PubChem CID 89210387) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one
PubChem CID89210387
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one
SMILESCC/C(C)=C/C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-5-7(2)6-9(3,4)8(14)10(11,12)13/h6H,5H2,1-4H3/b7-6+
InChIKeyMDUAIPQVJMAQMS-VOTSOKGWSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.50
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

1,1,1,7,7,7-Hexafluoro-5-methyl-4-hepten-3-one
CID 53395688
3,3-Difluoro-6-Methyl-5-Hepten-2-One
CID 11829749
(5E)-1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 14016569
3,3,5-Trimethylhex-4-en-2-one
CID 12956007
6,6,6-Trifluoro-2,2-dimethyl-5-(trifluoromethyl)hex-4-en-3-one
CID 293593
(5Z)-10-methyl-6-(trifluoromethyl)undeca-5,9-dien-2-one
CID 10083348
(E)-7-fluoro-3,3-dimethylhept-4-en-2-one
CID 13275791
1,1-Difluoro-6-methylhept-5-en-2-one
CID 21733040
(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
1,1,1-Trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
CID 12027642
(5E,9E)-11,11,11-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 15231062

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one (CID 89210387) is (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one is CC/C(C)=C/C(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one?
The InChIKey is MDUAIPQVJMAQMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H15F3O/c1-5-7(2)6-9(3,4)8(14)10(11,12)13/h6H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one?
(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one has a molecular weight of 208.22 g/mol, XLogP of 3.50, 3 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-3,3,5-trimethylhept-4-en-2-one is sourced from PubChem (CID 89210387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).