ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate

C12H20O3 — CID 15074127

IUPACethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCCCCC1=O
InChIInChI=1S/C12H20O3/c1-3-12(11(14)15-4-2)9-7-5-6-8-10(12)13/h3-9H2,1-2H3
InChIKeyHEAGLISVMXFMOS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate

ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate (PubChem CID 15074127) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
PubChem CID15074127
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCCCCC1=O
InChIInChI=1S/C12H20O3/c1-3-12(11(14)15-4-2)9-7-5-6-8-10(12)13/h3-9H2,1-2H3
InChIKeyHEAGLISVMXFMOS-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
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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Related Compounds

ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate (CID 15074127) is ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1(CC)CCCCCC1=O.
What is the InChIKey of ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is HEAGLISVMXFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-12(11(14)15-4-2)9-7-5-6-8-10(12)13/h3-9H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate?
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 15074127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).