ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate

C12H18F2O3 — CID 62394136

IUPACethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCC(C)CC1
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)10(15)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLAJLCNXTMJJXLQ-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate (PubChem CID 62394136) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
PubChem CID62394136
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCC(C)CC1
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)10(15)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLAJLCNXTMJJXLQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 121234650
ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
CID 65403837
butane;ethane;N-methoxy-4-methylcyclohexane-1-carboxamide
CID 145332702
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
3-amino-2,2,3-trimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116573747
4-methyl-N-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxamide
CID 81339919
ethyl 2-fluoro-2-(4-methylcyclohexyl)oxyacetate
CID 79356559
3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid
CID 91647575
ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
CID 65144261
ethyl 2-hydroxy-2-(3-methylcyclopentyl)butanoate
CID 79298134

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate (CID 62394136) is ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1CCC(C)CC1.
What is the InChIKey of ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate?
The InChIKey is LAJLCNXTMJJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)10(15)9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate has a molecular weight of 248.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate is sourced from PubChem (CID 62394136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).