methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate

C12H15F3O3 — CID 134148797

IUPACmethyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(F)(F)F)C1=O
InChIInChI=1S/C12H15F3O3/c1-11(2)4-7(5-12(13,14)15)9(16)8(6-11)10(17)18-3/h6-7H,4-5H2,1-3H3
InChIKeyIUJKMQAVYYKJRO-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.65
Rot. Bonds2

About methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate

methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate (PubChem CID 134148797) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate
PubChem CID134148797
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Namemethyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(F)(F)F)C1=O
InChIInChI=1S/C12H15F3O3/c1-11(2)4-7(5-12(13,14)15)9(16)8(6-11)10(17)18-3/h6-7H,4-5H2,1-3H3
InChIKeyIUJKMQAVYYKJRO-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate (CID 134148797) is methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(CC(F)(F)F)C1=O.
What is the InChIKey of methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate?
The InChIKey is IUJKMQAVYYKJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-11(2)4-7(5-12(13,14)15)9(16)8(6-11)10(17)18-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate?
methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-6-oxo-5-(2,2,2-trifluoroethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 134148797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).