ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate

C9H13FO3 — CID 10921276

IUPACethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C9H13FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h2-6H2,1H3
InChIKeyWBRNDLRGLOAFCQ-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.40
Rot. Bonds2

About ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate

ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate (PubChem CID 10921276) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
PubChem CID10921276
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C9H13FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h2-6H2,1H3
InChIKeyWBRNDLRGLOAFCQ-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.40
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-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate (CID 10921276) is ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(F)CCCCC1=O.
What is the InChIKey of ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The InChIKey is WBRNDLRGLOAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h2-6H2,1H3.
What are the key properties of ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 1.40, 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-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10921276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).