ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate

C12H16O4 — CID 58521587

IUPACethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
SMILESCCOC(=O)/C(O)=C1/C(=O)C2CCC1CC2
InChIInChI=1S/C12H16O4/c1-2-16-12(15)11(14)9-7-3-5-8(6-4-7)10(9)13/h7-8,14H,2-6H2,1H3/b11-9-
InChIKeyAVMSFXDKEOIEHU-LUAWRHEFSA-N
MW224.26 g/mol
LogP1.75
Rot. Bonds2

About ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate

ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate (PubChem CID 58521587) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
PubChem CID58521587
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
SMILESCCOC(=O)/C(O)=C1/C(=O)C2CCC1CC2
InChIInChI=1S/C12H16O4/c1-2-16-12(15)11(14)9-7-3-5-8(6-4-7)10(9)13/h7-8,14H,2-6H2,1H3/b11-9-
InChIKeyAVMSFXDKEOIEHU-LUAWRHEFSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate?
The IUPAC name of ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate (CID 58521587) is ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate is CCOC(=O)/C(O)=C1/C(=O)C2CCC1CC2.
What is the InChIKey of ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate?
The InChIKey is AVMSFXDKEOIEHU-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-16-12(15)11(14)9-7-3-5-8(6-4-7)10(9)13/h7-8,14H,2-6H2,1H3/b11-9-.
What are the key properties of ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate?
ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate is sourced from PubChem (CID 58521587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).