ethyl 5-oxocyclohex-3-ene-1-carboxylate

C9H12O3 — CID 15615678

IUPACethyl 5-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyCEEUQJTVUVSHAT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About ethyl 5-oxocyclohex-3-ene-1-carboxylate

ethyl 5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15615678) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxocyclohex-3-ene-1-carboxylate
PubChem CID15615678
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 5-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyCEEUQJTVUVSHAT-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
Aspereusin E
CID 139590896
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
5-(2-Acetoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 19017389
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
5-(2-Acetoxyethyl)-4,4-dimethylcyclohex-2-enone
CID 21580136

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 5-oxocyclohex-3-ene-1-carboxylate (CID 15615678) is ethyl 5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 5-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=CC(=O)C1.
What is the InChIKey of ethyl 5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is CEEUQJTVUVSHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 5-oxocyclohex-3-ene-1-carboxylate?
ethyl 5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15615678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).