diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate

C13H20O4 — CID 11424982

IUPACdiethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h5-6,9-11H,2,7-8H2,1,3-4H3/b9-5+
InChIKeyJCVPENQJLONSQF-WEVVVXLNSA-N
MW240.30 g/mol
LogP2.11
Rot. Bonds7

About diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate

diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate (PubChem CID 11424982) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
PubChem CID11424982
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h5-6,9-11H,2,7-8H2,1,3-4H3/b9-5+
InChIKeyJCVPENQJLONSQF-WEVVVXLNSA-N
XLogP2.11
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 ≤ 52.11
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
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
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate (CID 11424982) is diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate is C=CC(/C=C/C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
The InChIKey is JCVPENQJLONSQF-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h5-6,9-11H,2,7-8H2,1,3-4H3/b9-5+.
What are the key properties of diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate?
diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4E)-hexa-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 11424982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).