(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one

C10H15F3O — CID 101156797

IUPAC(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one
SMILESCC(/C=C/C(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(10(11,12)13)5-6-8(14)9(2,3)4/h5-7H,1-4H3/b6-5+
InChIKeyWITWEEGBQUIAMH-AATRIKPKSA-N
MW208.22 g/mol
LogP3.36
Rot. Bonds2

About (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one

(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one (PubChem CID 101156797) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one
PubChem CID101156797
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one
SMILESCC(/C=C/C(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(10(11,12)13)5-6-8(14)9(2,3)4/h5-7H,1-4H3/b6-5+
InChIKeyWITWEEGBQUIAMH-AATRIKPKSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one?
The IUPAC name of (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one (CID 101156797) is (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one.
What is the SMILES notation for (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one?
The canonical SMILES for (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one is CC(/C=C/C(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one?
The InChIKey is WITWEEGBQUIAMH-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15F3O/c1-7(10(11,12)13)5-6-8(14)9(2,3)4/h5-7H,1-4H3/b6-5+.
What are the key properties of (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one?
(E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 208.22 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7,7-trifluoro-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 101156797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).