ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate

C13H18O5 — CID 134120145

IUPACethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCCOC(=O)C12CCC(C)(OC1=O)C(C(C)=O)C2
InChIInChI=1S/C13H18O5/c1-4-17-10(15)13-6-5-12(3,18-11(13)16)9(7-13)8(2)14/h9H,4-7H2,1-3H3
InChIKeyFIUNSGLATPPXSO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.24
Rot. Bonds3

About ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate

ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 134120145) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID134120145
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCCOC(=O)C12CCC(C)(OC1=O)C(C(C)=O)C2
InChIInChI=1S/C13H18O5/c1-4-17-10(15)13-6-5-12(3,18-11(13)16)9(7-13)8(2)14/h9H,4-7H2,1-3H3
InChIKeyFIUNSGLATPPXSO-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-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

(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
CID 44559542
Portentol
CID 21580164
Mls003106829
CID 300443
4-Ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
CID 135010853
Diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3696007
Diethyl 4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4364920
Acetylportentol
CID 101282317
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
Diethyl 4-hydroxy-2-isopropyl-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
CID 129747089
Diethyl 4-hydroxy-4-methyl-6-oxo-2-propyl-cyclohexane-1,3-dicarboxylate
CID 129747098
Diisopropyl 6-hydroxy-6-methyl-4-oxocyclohexane-1,3-dicarboxylate
CID 129755059
(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
CID 134954183

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 134120145) is ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate is CCOC(=O)C12CCC(C)(OC1=O)C(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is FIUNSGLATPPXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-10(15)13-6-5-12(3,18-11(13)16)9(7-13)8(2)14/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate?
ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-1-methyl-3-oxo-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 134120145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).