ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate

C11H16F2O3 — CID 14249555

IUPACethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCCC1
InChIInChI=1S/C11H16F2O3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyLCFDYUNKCBQNLC-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.33
Rot. Bonds4

About ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate

ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate (PubChem CID 14249555) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate
PubChem CID14249555
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCCC1
InChIInChI=1S/C11H16F2O3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyLCFDYUNKCBQNLC-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.33
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

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Ethyl 2-(4-oxocyclohexyl)acetate
CID 12666966
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
Ethyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 12368134
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
CID 13839091

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate (CID 14249555) is ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate?
The InChIKey is LCFDYUNKCBQNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate?
ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate has a molecular weight of 234.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 14249555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).