ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C10H14O4 — CID 13215574

IUPACethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)C2OC12C
InChIInChI=1S/C10H14O4/c1-3-13-9(12)6-4-5-7(11)8-10(6,2)14-8/h6,8H,3-5H2,1-2H3
InChIKeyOBIOJNLKXQDBLV-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds2

About ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate

ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 13215574) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID13215574
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)C2OC12C
InChIInChI=1S/C10H14O4/c1-3-13-9(12)6-4-5-7(11)8-10(6,2)14-8/h6,8H,3-5H2,1-2H3
InChIKeyOBIOJNLKXQDBLV-UHFFFAOYSA-N
XLogP0.69
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336364
diethyl (1R,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
ethyl 5,5,7,7-tetramethylspiro[2.5]octane-2-carboxylate
CID 67102506
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
CID 10358966
ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate
CID 14346676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 13215574) is ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1CCC(=O)C2OC12C.
What is the InChIKey of ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is OBIOJNLKXQDBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-9(12)6-4-5-7(11)8-10(6,2)14-8/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 13215574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).