diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate

C16H26O5 — CID 11323997

IUPACdiethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CCC=C(C)C)(CC1CO1)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-5-19-14(17)16(10-13-11-21-13,15(18)20-6-2)9-7-8-12(3)4/h8,13H,5-7,9-11H2,1-4H3
InChIKeyOWIFYZRNBSUTKE-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.63
Rot. Bonds9

About diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate

diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate (PubChem CID 11323997) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate
PubChem CID11323997
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namediethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CCC=C(C)C)(CC1CO1)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-5-19-14(17)16(10-13-11-21-13,15(18)20-6-2)9-7-8-12(3)4/h8,13H,5-7,9-11H2,1-4H3
InChIKeyOWIFYZRNBSUTKE-UHFFFAOYSA-N
XLogP2.63
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.63
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-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate (CID 11323997) is diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate is CCOC(=O)C(CCC=C(C)C)(CC1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The InChIKey is OWIFYZRNBSUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-19-14(17)16(10-13-11-21-13,15(18)20-6-2)9-7-8-12(3)4/h8,13H,5-7,9-11H2,1-4H3.
What are the key properties of diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate is sourced from PubChem (CID 11323997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).