methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

C8H10F2O3 — CID 156900267

IUPACmethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1=O
InChIInChI=1S/C8H10F2O3/c1-13-7(12)5-4-8(9,10)3-2-6(5)11/h5H,2-4H2,1H3
InChIKeyVBVVMPAEFDVOMN-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.16
Rot. Bonds1

About methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate (PubChem CID 156900267) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
PubChem CID156900267
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Namemethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1=O
InChIInChI=1S/C8H10F2O3/c1-13-7(12)5-4-8(9,10)3-2-6(5)11/h5H,2-4H2,1H3
InChIKeyVBVVMPAEFDVOMN-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.16
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 5,5-difluoro-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate (CID 156900267) is methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(F)(F)CCC1=O.
What is the InChIKey of methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate?
The InChIKey is VBVVMPAEFDVOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-13-7(12)5-4-8(9,10)3-2-6(5)11/h5H,2-4H2,1H3.
What are the key properties of methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate?
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate has a molecular weight of 192.16 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 156900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).