4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate

C14H20FO6- — CID 135010853

IUPAC4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
SMILESCCOC(=O)CC1([O-])CCC(C(=O)OCC)C(=O)C1CF
InChIInChI=1S/C14H20FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10H,3-8H2,1-2H3/q-1
InChIKeyWCKWCTLBJVXLFT-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.17
Rot. Bonds6

About 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate

4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate (PubChem CID 135010853) has the molecular formula C14H20FO6- and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
PubChem CID135010853
Molecular FormulaC14H20FO6-
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
SMILESCCOC(=O)CC1([O-])CCC(C(=O)OCC)C(=O)C1CF
InChIInChI=1S/C14H20FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10H,3-8H2,1-2H3/q-1
InChIKeyWCKWCTLBJVXLFT-UHFFFAOYSA-N
XLogP0.17
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733
ethyl 3-(methoxymethoxy)-2-oxocyclopentane-1-carboxylate
CID 15306207
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 3-(2-methylpropyl)-2-oxocyclopentane-1-carboxylate
CID 117070605
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 2-(1-amino-4-propylcyclohexyl)acetate
CID 79848370
ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate
CID 143790113
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate?
The IUPAC name of 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate (CID 135010853) is 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate.
What is the SMILES notation for 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate?
The canonical SMILES for 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate is CCOC(=O)CC1([O-])CCC(C(=O)OCC)C(=O)C1CF.
What is the InChIKey of 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate?
The InChIKey is WCKWCTLBJVXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10H,3-8H2,1-2H3/q-1.
What are the key properties of 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate?
4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate has a molecular weight of 303.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate is sourced from PubChem (CID 135010853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).