diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate

C17H28O5 — CID 11289934

IUPACdiethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C(CC)CC)(CC1CO1)C(=O)OCC
InChIInChI=1S/C17H28O5/c1-5-13(6-2)9-10-17(11-14-12-22-14,15(18)20-7-3)16(19)21-8-4/h9,14H,5-8,10-12H2,1-4H3
InChIKeyONEXRDOIZIMOMP-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.02
Rot. Bonds10

About diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate

diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate (PubChem CID 11289934) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
PubChem CID11289934
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namediethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C(CC)CC)(CC1CO1)C(=O)OCC
InChIInChI=1S/C17H28O5/c1-5-13(6-2)9-10-17(11-14-12-22-14,15(18)20-7-3)16(19)21-8-4/h9,14H,5-8,10-12H2,1-4H3
InChIKeyONEXRDOIZIMOMP-UHFFFAOYSA-N
XLogP3.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.02
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-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate (CID 11289934) is diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate is CCOC(=O)C(CC=C(CC)CC)(CC1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The InChIKey is ONEXRDOIZIMOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-13(6-2)9-10-17(11-14-12-22-14,15(18)20-7-3)16(19)21-8-4/h9,14H,5-8,10-12H2,1-4H3.
What are the key properties of diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate has a molecular weight of 312.41 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate is sourced from PubChem (CID 11289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).