diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate

C13H20O4 — CID 101447419

IUPACdiethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate
SMILESC=C(/C=C/C)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-9-10(4)13(5,11(14)16-7-2)12(15)17-8-3/h6,9H,4,7-8H2,1-3,5H3/b9-6+
InChIKeyMYZWOALSUXIDPZ-RMKNXTFCSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate

diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate (PubChem CID 101447419) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate
PubChem CID101447419
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate
SMILESC=C(/C=C/C)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-9-10(4)13(5,11(14)16-7-2)12(15)17-8-3/h6,9H,4,7-8H2,1-3,5H3/b9-6+
InChIKeyMYZWOALSUXIDPZ-RMKNXTFCSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 15822806
Dimethyl 2-methyl-2-(3-methyl-1-vinylbut-2-enyl)malonate
CID 22986738
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101414116

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate (CID 101447419) is diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate is C=C(/C=C/C)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate?
The InChIKey is MYZWOALSUXIDPZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-9-10(4)13(5,11(14)16-7-2)12(15)17-8-3/h6,9H,4,7-8H2,1-3,5H3/b9-6+.
What are the key properties of diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate?
diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate is sourced from PubChem (CID 101447419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).