diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate

C11H18O5 — CID 533699

IUPACdiethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1CO1)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-14-10(12)9(11(13)15-4-2)6-5-8-7-16-8/h8-9H,3-7H2,1-2H3
InChIKeyDGINXVZUVSSFAT-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.91
Rot. Bonds7

About diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate

diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate (PubChem CID 533699) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
PubChem CID533699
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1CO1)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-14-10(12)9(11(13)15-4-2)6-5-8-7-16-8/h8-9H,3-7H2,1-2H3
InChIKeyDGINXVZUVSSFAT-UHFFFAOYSA-N
XLogP0.91
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[2-(oxiran-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate (CID 533699) is diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate is CCOC(=O)C(CCC1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
The InChIKey is DGINXVZUVSSFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-14-10(12)9(11(13)15-4-2)6-5-8-7-16-8/h8-9H,3-7H2,1-2H3.
What are the key properties of diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate is sourced from PubChem (CID 533699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).