ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate

C14H18O3 — CID 89387939

IUPACethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESC=CC1=C(/C=C\C)CCC(C(=O)OCC)C1=O
InChIInChI=1S/C14H18O3/c1-4-7-10-8-9-12(14(16)17-6-3)13(15)11(10)5-2/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4-
InChIKeySWRVWLLYIKXZNF-DAXSKMNVSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds4

About ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate

ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate (PubChem CID 89387939) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
PubChem CID89387939
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESC=CC1=C(/C=C\C)CCC(C(=O)OCC)C1=O
InChIInChI=1S/C14H18O3/c1-4-7-10-8-9-12(14(16)17-6-3)13(15)11(10)5-2/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4-
InChIKeySWRVWLLYIKXZNF-DAXSKMNVSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate (CID 89387939) is ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate is C=CC1=C(/C=C\C)CCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is SWRVWLLYIKXZNF-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-7-10-8-9-12(14(16)17-6-3)13(15)11(10)5-2/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4-.
What are the key properties of ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate?
ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 89387939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).