dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate

C17H17F3O5 — CID 90698487

IUPACdimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C17H17F3O5/c1-24-14(22)12-9-16(15(23)25-2,8-7-13(12)21)10-3-5-11(6-4-10)17(18,19)20/h3-6,12H,7-9H2,1-2H3
InChIKeyZEHMAOIXVSCCJV-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.66
Rot. Bonds3

About dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate

dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate (PubChem CID 90698487) has the molecular formula C17H17F3O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate
PubChem CID90698487
Molecular FormulaC17H17F3O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Namedimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C17H17F3O5/c1-24-14(22)12-9-16(15(23)25-2,8-7-13(12)21)10-3-5-11(6-4-10)17(18,19)20/h3-6,12H,7-9H2,1-2H3
InChIKeyZEHMAOIXVSCCJV-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate (CID 90698487) is dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(=O)OC)(c2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is ZEHMAOIXVSCCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5/c1-24-14(22)12-9-16(15(23)25-2,8-7-13(12)21)10-3-5-11(6-4-10)17(18,19)20/h3-6,12H,7-9H2,1-2H3.
What are the key properties of dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate?
dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 358.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90698487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).