ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate

C12H18F2O3 — CID 175289545

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

About ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate

ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate (PubChem CID 175289545) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate
PubChem CID175289545
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)C1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)10(15)8(2)9-4-6-12(13,14)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyAEPSFUDJMAEUGG-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethylcyclohexyl(oxo)acetate
CID 11041407
Methyl 3-cyclohexyl-2-oxopropanoate
CID 10702634
Ethyl 2-(1-fluorocyclohexyl)-2-oxoacetate
CID 10512291
Ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate
CID 134966042
Ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate
CID 14249555
Ethyl 3-cyclohexyl-2-oxopropanoate
CID 316609
Ethanone, 2-(acetyloxy)-1-cyclohexyl-
CID 4318486
Ethyl 3-cyclohexyl-2,2-difluoropropanoate
CID 10900130
Ethyl Cyclohexyl-difluoroacetate
CID 14437988
Ethyl 2-fluoro-2-(4-oxocyclohexyl)acetate
CID 154577034
Ethyl 2-(5,5-difluoro-2-oxocyclohexyl)-2-oxoacetate
CID 166604260
Methyl 2-(1-fluorocyclohexyl)-2-oxoacetate
CID 12947693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The IUPAC name of ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate (CID 175289545) is ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate.
What is the SMILES notation for ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The canonical SMILES for ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate is CCOC(=O)C(=O)C(C)C1CCC(F)(F)CC1.
What is the InChIKey of ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The InChIKey is AEPSFUDJMAEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-17-11(16)10(15)8(2)9-4-6-12(13,14)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate?
ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate 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 3-(4,4-difluorocyclohexyl)-2-oxobutanoate is sourced from PubChem (CID 175289545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).