ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate

C11H16O4 — CID 67029643

IUPACethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1\OC2CCC1CC2
InChIInChI=1S/C11H16O4/c1-2-14-11(13)9(12)10-7-3-5-8(15-10)6-4-7/h7-8,12H,2-6H2,1H3/b10-9+
InChIKeyJTLPGAGDJSVLQY-MDZDMXLPSA-N
MW212.24 g/mol
LogP1.91
Rot. Bonds2

About ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate

ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate (PubChem CID 67029643) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate
PubChem CID67029643
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1\OC2CCC1CC2
InChIInChI=1S/C11H16O4/c1-2-14-11(13)9(12)10-7-3-5-8(15-10)6-4-7/h7-8,12H,2-6H2,1H3/b10-9+
InChIKeyJTLPGAGDJSVLQY-MDZDMXLPSA-N
XLogP1.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.91
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 (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate (CID 67029643) is ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate is CCOC(=O)/C(O)=C1\OC2CCC1CC2.
What is the InChIKey of ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate?
The InChIKey is JTLPGAGDJSVLQY-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-14-11(13)9(12)10-7-3-5-8(15-10)6-4-7/h7-8,12H,2-6H2,1H3/b10-9+.
What are the key properties of ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate?
ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate is sourced from PubChem (CID 67029643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).