ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate

C11H17FO3 — CID 10488900

IUPACethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)C1CCCCC1
InChIInChI=1S/C11H17FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyNATMEFKNQCUZCZ-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.04
Rot. Bonds4

About ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate

ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate (PubChem CID 10488900) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate
PubChem CID10488900
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Nameethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)C1CCCCC1
InChIInChI=1S/C11H17FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyNATMEFKNQCUZCZ-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate (CID 10488900) is ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate is CCOC(=O)C(F)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate?
The InChIKey is NATMEFKNQCUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate?
ethyl 3-cyclohexyl-2-fluoro-3-oxopropanoate has a molecular weight of 216.25 g/mol, XLogP of 2.04, 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-fluoro-3-oxopropanoate is sourced from PubChem (CID 10488900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).