ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate

C12H16O3 — CID 14077422

IUPACethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESC/C=C/C1CC=CC(=O)C1C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-6-9-7-5-8-10(13)11(9)12(14)15-4-2/h3,5-6,8-9,11H,4,7H2,1-2H3/b6-3+
InChIKeyYCPTYNQEZIVAJF-ZZXKWVIFSA-N
MW208.26 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate

ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate (PubChem CID 14077422) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
PubChem CID14077422
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESC/C=C/C1CC=CC(=O)C1C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-6-9-7-5-8-10(13)11(9)12(14)15-4-2/h3,5-6,8-9,11H,4,7H2,1-2H3/b6-3+
InChIKeyYCPTYNQEZIVAJF-ZZXKWVIFSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-prop-1-enylcyclopropane-1-carboxylate
CID 556831
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
ethyl (2Z)-2-ethylidene-6,6-dimethylcyclohex-3-ene-1-carboxylate
CID 70603216
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 6545980
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
CID 102324385
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11869665
ethyl 2-ethyl-2-methyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 68747817
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate (CID 14077422) is ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate is C/C=C/C1CC=CC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is YCPTYNQEZIVAJF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-6-9-7-5-8-10(13)11(9)12(14)15-4-2/h3,5-6,8-9,11H,4,7H2,1-2H3/b6-3+.
What are the key properties of ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14077422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).