diethyl 2-[(E)-pent-3-en-2-yl]propanedioate

C12H20O4 — CID 6173380

IUPACdiethyl 2-[(E)-pent-3-en-2-yl]propanedioate
SMILESC/C=C/C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h5,8-10H,6-7H2,1-4H3/b8-5+
InChIKeyIBYCZEARGDTVQE-VMPITWQZSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About diethyl 2-[(E)-pent-3-en-2-yl]propanedioate

diethyl 2-[(E)-pent-3-en-2-yl]propanedioate (PubChem CID 6173380) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-[(E)-pent-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-pent-3-en-2-yl]propanedioate
PubChem CID6173380
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-[(E)-pent-3-en-2-yl]propanedioate
SMILESC/C=C/C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h5,8-10H,6-7H2,1-4H3/b8-5+
InChIKeyIBYCZEARGDTVQE-VMPITWQZSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
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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Related Compounds

Diethyl allylmalonate
CID 74900
Dimethyl allylmalonate
CID 574826
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
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-(1-methyl-2-propenyl)malonate
CID 533777
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-pent-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-pent-3-en-2-yl]propanedioate (CID 6173380) is diethyl 2-[(E)-pent-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-pent-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-pent-3-en-2-yl]propanedioate is C/C=C/C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-pent-3-en-2-yl]propanedioate?
The InChIKey is IBYCZEARGDTVQE-VMPITWQZSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h5,8-10H,6-7H2,1-4H3/b8-5+.
What are the key properties of diethyl 2-[(E)-pent-3-en-2-yl]propanedioate?
diethyl 2-[(E)-pent-3-en-2-yl]propanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-pent-3-en-2-yl]propanedioate is sourced from PubChem (CID 6173380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).