diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate

C13H20O5 — CID 10945040

IUPACdiethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-7-13(8-10-9-18-10,11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyVTKZHYJIXZTDEG-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.46
Rot. Bonds8

About diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate

diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate (PubChem CID 10945040) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
PubChem CID10945040
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-7-13(8-10-9-18-10,11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyVTKZHYJIXZTDEG-UHFFFAOYSA-N
XLogP1.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate (CID 10945040) is diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate is C=CCC(CC1CO1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The InChIKey is VTKZHYJIXZTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-7-13(8-10-9-18-10,11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10945040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).