ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate

C9H11FO3 — CID 71343367

IUPACethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(F)CCC=CC1=O
InChIInChI=1S/C9H11FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h3,5H,2,4,6H2,1H3
InChIKeyLLHGMVGUWYSTIL-UHFFFAOYSA-N
MW186.18 g/mol
LogP1.18
Rot. Bonds2

About ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate

ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 71343367) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID71343367
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Nameethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(F)CCC=CC1=O
InChIInChI=1S/C9H11FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h3,5H,2,4,6H2,1H3
InChIKeyLLHGMVGUWYSTIL-UHFFFAOYSA-N
XLogP1.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 51.18
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 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate (CID 71343367) is ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1(F)CCC=CC1=O.
What is the InChIKey of ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LLHGMVGUWYSTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h3,5H,2,4,6H2,1H3.
What are the key properties of ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 186.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71343367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).