diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate

C14H20O5 — CID 11311696

IUPACdiethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate
SMILESC=C=CCC(CC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h8H,1,6-7,9-10H2,2-4H3
InChIKeyYOMSRGXQWFTDLY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.81
Rot. Bonds8

About diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate

diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate (PubChem CID 11311696) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate
PubChem CID11311696
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate
SMILESC=C=CCC(CC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h8H,1,6-7,9-10H2,2-4H3
InChIKeyYOMSRGXQWFTDLY-UHFFFAOYSA-N
XLogP1.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate (CID 11311696) is diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate is C=C=CCC(CC(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate?
The InChIKey is YOMSRGXQWFTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h8H,1,6-7,9-10H2,2-4H3.
What are the key properties of diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate?
diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 11311696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).