ethyl 5-oxocyclohexene-1-carboxylate

C9H12O3 — CID 101467436

IUPACethyl 5-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h4H,2-3,5-6H2,1H3
InChIKeyDUZJCIIGPLIJJW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About ethyl 5-oxocyclohexene-1-carboxylate

ethyl 5-oxocyclohexene-1-carboxylate (PubChem CID 101467436) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 5-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxocyclohexene-1-carboxylate
PubChem CID101467436
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 5-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h4H,2-3,5-6H2,1H3
InChIKeyDUZJCIIGPLIJJW-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl (6Z)-1-oxacyclopentadec-6-ene-7-carboxylate
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ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate
CID 102407695
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
methyl 8-oxocyclononene-1-carboxylate
CID 131879237
pentyl cyclopentene-1-carboxylate
CID 86197593
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 67531102
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
CID 102441686

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-oxocyclohexene-1-carboxylate (CID 101467436) is ethyl 5-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-oxocyclohexene-1-carboxylate is CCOC(=O)C1=CCCC(=O)C1.
What is the InChIKey of ethyl 5-oxocyclohexene-1-carboxylate?
The InChIKey is DUZJCIIGPLIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h4H,2-3,5-6H2,1H3.
What are the key properties of ethyl 5-oxocyclohexene-1-carboxylate?
ethyl 5-oxocyclohexene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 101467436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).