(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate

C11H16O5 — CID 71325039

IUPAC(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12OCC(CC)(CO1)CO2
InChIInChI=1S/C11H16O5/c1-3-9(12)13-8-11-14-5-10(4-2,6-15-11)7-16-11/h3H,1,4-8H2,2H3
InChIKeyCVISGATVUOFKGI-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.84
Rot. Bonds4

About (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate

(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate (PubChem CID 71325039) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
PubChem CID71325039
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12OCC(CC)(CO1)CO2
InChIInChI=1S/C11H16O5/c1-3-9(12)13-8-11-14-5-10(4-2,6-15-11)7-16-11/h3H,1,4-8H2,2H3
InChIKeyCVISGATVUOFKGI-UHFFFAOYSA-N
XLogP0.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
(2-phosphonooxyoxiran-2-yl)methyl prop-2-enoate
CID 156783562
(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate
CID 153107264
(4-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl prop-2-enoate
CID 11252619
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
2-(3-ethyl-3-methyloxetan-2-ylidene)ethyl prop-2-enoate
CID 174998381

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate?
The IUPAC name of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate (CID 71325039) is (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate.
What is the SMILES notation for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate?
The canonical SMILES for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate is C=CC(=O)OCC12OCC(CC)(CO1)CO2.
What is the InChIKey of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate?
The InChIKey is CVISGATVUOFKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-9(12)13-8-11-14-5-10(4-2,6-15-11)7-16-11/h3H,1,4-8H2,2H3.
What are the key properties of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate?
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate is sourced from PubChem (CID 71325039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).