diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate

C13H20O4 — CID 162413882

IUPACdiethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate
SMILESC=CC(=C)C(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-10(5)13(7-2,11(14)16-8-3)12(15)17-9-4/h6H,1,5,7-9H2,2-4H3
InChIKeyKJMVAKGBLFEPNN-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

About diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate

diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate (PubChem CID 162413882) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate
PubChem CID162413882
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate
SMILESC=CC(=C)C(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-10(5)13(7-2,11(14)16-8-3)12(15)17-9-4/h6H,1,5,7-9H2,2-4H3
InChIKeyKJMVAKGBLFEPNN-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Dimethyl diallylmalonate
CID 3084608
Diethyl 2-allyl-2-(2-oxoethyl)malonate
CID 389876
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
Diethyl bis(2,3-butadienyl)malonate
CID 11414389

Frequently Asked Questions

What is the IUPAC name of diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate?
The IUPAC name of diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate (CID 162413882) is diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate is C=CC(=C)C(CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate?
The InChIKey is KJMVAKGBLFEPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-10(5)13(7-2,11(14)16-8-3)12(15)17-9-4/h6H,1,5,7-9H2,2-4H3.
What are the key properties of diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate?
diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate is sourced from PubChem (CID 162413882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).