diethyl 2-(4-methylpent-4-enyl)propanedioate

C13H22O4 — CID 15529233

IUPACdiethyl 2-(4-methylpent-4-enyl)propanedioate
SMILESC=C(C)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyXEIDZAFGPMNECJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds8

About diethyl 2-(4-methylpent-4-enyl)propanedioate

diethyl 2-(4-methylpent-4-enyl)propanedioate (PubChem CID 15529233) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-(4-methylpent-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylpent-4-enyl)propanedioate
PubChem CID15529233
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-(4-methylpent-4-enyl)propanedioate
SMILESC=C(C)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyXEIDZAFGPMNECJ-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylpent-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(4-methylpent-4-enyl)propanedioate (CID 15529233) is diethyl 2-(4-methylpent-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methylpent-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(4-methylpent-4-enyl)propanedioate is C=C(C)CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methylpent-4-enyl)propanedioate?
The InChIKey is XEIDZAFGPMNECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h11H,3,5-9H2,1-2,4H3.
What are the key properties of diethyl 2-(4-methylpent-4-enyl)propanedioate?
diethyl 2-(4-methylpent-4-enyl)propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylpent-4-enyl)propanedioate is sourced from PubChem (CID 15529233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).