methyl 1-fluoro-2-oxocyclohexane-1-carboxylate

C8H11FO3 — CID 12847391

IUPACmethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C8H11FO3/c1-12-7(11)8(9)5-3-2-4-6(8)10/h2-5H2,1H3
InChIKeyRTUMZQUWNLXPOW-UHFFFAOYSA-N
MW174.17 g/mol
LogP1.01
Rot. Bonds1

About methyl 1-fluoro-2-oxocyclohexane-1-carboxylate

methyl 1-fluoro-2-oxocyclohexane-1-carboxylate (PubChem CID 12847391) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is methyl 1-fluoro-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
PubChem CID12847391
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Namemethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C8H11FO3/c1-12-7(11)8(9)5-3-2-4-6(8)10/h2-5H2,1H3
InChIKeyRTUMZQUWNLXPOW-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.01
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 methyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-fluoro-2-oxocyclohexane-1-carboxylate (CID 12847391) is methyl 1-fluoro-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-2-oxocyclohexane-1-carboxylate is COC(=O)C1(F)CCCCC1=O.
What is the InChIKey of methyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The InChIKey is RTUMZQUWNLXPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3/c1-12-7(11)8(9)5-3-2-4-6(8)10/h2-5H2,1H3.
What are the key properties of methyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
methyl 1-fluoro-2-oxocyclohexane-1-carboxylate has a molecular weight of 174.17 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12847391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).