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

C15H24O6 — CID 11460779

IUPACdiethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate
SMILESC=C=CCC(CC(OC)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-6-9-10-15(13(16)20-7-2,14(17)21-8-3)11-12(18-4)19-5/h9,12H,1,7-8,10-11H2,2-5H3
InChIKeyMVUQLRNNVOLLHR-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.84
Rot. Bonds10

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

diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate (PubChem CID 11460779) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate
PubChem CID11460779
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namediethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate
SMILESC=C=CCC(CC(OC)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-6-9-10-15(13(16)20-7-2,14(17)21-8-3)11-12(18-4)19-5/h9,12H,1,7-8,10-11H2,2-5H3
InChIKeyMVUQLRNNVOLLHR-UHFFFAOYSA-N
XLogP1.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate?
The IUPAC name of diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate (CID 11460779) is diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate?
The canonical SMILES for diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate is C=C=CCC(CC(OC)OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate?
The InChIKey is MVUQLRNNVOLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-6-9-10-15(13(16)20-7-2,14(17)21-8-3)11-12(18-4)19-5/h9,12H,1,7-8,10-11H2,2-5H3.
What are the key properties of diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate?
diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate has a molecular weight of 300.35 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-buta-2,3-dienyl-2-(2,2-dimethoxyethyl)propanedioate is sourced from PubChem (CID 11460779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).