3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one

C10H15F3O — CID 142039388

IUPAC3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one
SMILESCCC(CC=C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-4-8(6-5-7(2)3)9(14)10(11,12)13/h5,8H,4,6H2,1-3H3
InChIKeyJBHQBJFWOBSZHD-UHFFFAOYSA-N
MW208.22 g/mol
LogP3.50
Rot. Bonds4

About 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one

3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one (PubChem CID 142039388) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one
PubChem CID142039388
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one
SMILESCCC(CC=C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-4-8(6-5-7(2)3)9(14)10(11,12)13/h5,8H,4,6H2,1-3H3
InChIKeyJBHQBJFWOBSZHD-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

5-Hepten-2-one, 3-ethyl-6-methyl-
CID 102845
5-Octen-2-one, 3,6-dimethyl-
CID 5363295
5-Hepten-2-one, 6-methyl-3-(3-methyl-2-buten-1-yl)-
CID 75984
5-Hepten-2-one, 3,6-dimethyl-
CID 102481
3,3-Difluoro-6-Methyl-5-Hepten-2-One
CID 11829749
(4E)-3,4-Dimethyl-4-hexen-2-one
CID 5364572
6-Methyl-3-(1-methylethenyl)-5-hepten-2-one
CID 13244982
(5E)-1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 14016569
5-Hepten-2-one, 6-methyl-3-(2-propen-1-yl)-
CID 102862
(E)-1,1,1-trifluoro-5-methylhept-2-en-4-one
CID 44248476
1,1,1-Trifluoro-4,8-dimethylnon-7-en-2-one
CID 71446376
(5E)-1-fluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 134895626

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one?
The IUPAC name of 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one (CID 142039388) is 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one.
What is the SMILES notation for 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one?
The canonical SMILES for 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one is CCC(CC=C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one?
The InChIKey is JBHQBJFWOBSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O/c1-4-8(6-5-7(2)3)9(14)10(11,12)13/h5,8H,4,6H2,1-3H3.
What are the key properties of 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one?
3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one has a molecular weight of 208.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one is sourced from PubChem (CID 142039388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).