3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid

C12H15F3O3 — CID 12622118

IUPAC3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid
SMILESCC1CCC(CC(F)(F)F)=C(CCC(=O)O)C1=O
InChIInChI=1S/C12H15F3O3/c1-7-2-3-8(6-12(13,14)15)9(11(7)18)4-5-10(16)17/h7H,2-6H2,1H3,(H,16,17)
InChIKeyXXSHCNPFTHRNMW-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.10
Rot. Bonds4

About 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid

3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid (PubChem CID 12622118) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid
PubChem CID12622118
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid
SMILESCC1CCC(CC(F)(F)F)=C(CCC(=O)O)C1=O
InChIInChI=1S/C12H15F3O3/c1-7-2-3-8(6-12(13,14)15)9(11(7)18)4-5-10(16)17/h7H,2-6H2,1H3,(H,16,17)
InChIKeyXXSHCNPFTHRNMW-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2[1-Oxo-2cyclopenten-2-ylmethyl]-butanoic acid
CID 101412190
2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
CID 101132790
2-[(5-Oxocyclopenten-1-yl)methyl]butanoic acid
CID 163185098
4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 361358
8-Oxo-1,2,3,4,5,6,7,8-octahydro-2-naphthalenecarboxylic acid
CID 4166964
5,5,5-Trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
CID 14471247
2,2,3,3-Tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid
CID 67727559
Trifluoromethyl 2-(2-methyl-3-oxocyclopropen-1-yl)cyclopentane-1-carboxylate
CID 140700039
3-[6-Oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 155668195
3-Hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-pentanoic acid
CID 85616041
2,3,4,5,6,7-Hexahydro-2-(2'-carboxyethyl)-7-methyl-indene-1,4-dione
CID 129707331
2,3,3-Dimethyl-4-oxo-1-cyclohexene-1-carboxylic acid
CID 129879413

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid (CID 12622118) is 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid is CC1CCC(CC(F)(F)F)=C(CCC(=O)O)C1=O.
What is the InChIKey of 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid?
The InChIKey is XXSHCNPFTHRNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7-2-3-8(6-12(13,14)15)9(11(7)18)4-5-10(16)17/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid?
3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid has a molecular weight of 264.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 12622118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).