ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate

C13H20O4 — CID 11459101

IUPACethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
SMILESCCOC(=O)C1(CC=O)CCCCCCC1=O
InChIInChI=1S/C13H20O4/c1-2-17-12(16)13(9-10-14)8-6-4-3-5-7-11(13)15/h10H,2-9H2,1H3
InChIKeyLCZZAPHXHYVNMZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate

ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate (PubChem CID 11459101) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
PubChem CID11459101
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
SMILESCCOC(=O)C1(CC=O)CCCCCCC1=O
InChIInChI=1S/C13H20O4/c1-2-17-12(16)13(9-10-14)8-6-4-3-5-7-11(13)15/h10H,2-9H2,1H3
InChIKeyLCZZAPHXHYVNMZ-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
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-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
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 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate (CID 11459101) is ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate is CCOC(=O)C1(CC=O)CCCCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate?
The InChIKey is LCZZAPHXHYVNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-17-12(16)13(9-10-14)8-6-4-3-5-7-11(13)15/h10H,2-9H2,1H3.
What are the key properties of ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate?
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate is sourced from PubChem (CID 11459101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).