diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid

C20H32O8 — CID 175822658

IUPACdiethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid
SMILESC/C=C(\C)C(C(=O)OCC)C(=O)OCC.CCC(CC)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C11H18O4.C9H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3;1-3-6(4-2)7(9(12)13)5-8(10)11/h5,9H,6-7H2,1-4H3;5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b8-5+;7-5+
InChIKeyWLJUREDBLDMLSG-HWDKPCIZSA-N
MW400.47 g/mol
LogP3.21
Rot. Bonds10

About diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid

diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid (PubChem CID 175822658) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid
PubChem CID175822658
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Namediethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid
SMILESC/C=C(\C)C(C(=O)OCC)C(=O)OCC.CCC(CC)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C11H18O4.C9H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3;1-3-6(4-2)7(9(12)13)5-8(10)11/h5,9H,6-7H2,1-4H3;5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b8-5+;7-5+
InChIKeyWLJUREDBLDMLSG-HWDKPCIZSA-N
XLogP3.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
(Z)-2-pentacosan-13-ylbut-2-enedioic acid
CID 150863616
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
CID 10489613
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
CID 88820236
2-ethylidene-3-methylpentanoic acid
CID 53446763
ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate
CID 11673303
2-(1-ethoxy-2-ethylbutylidene)propanedioic acid
CID 87234205
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid?
The IUPAC name of diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid (CID 175822658) is diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid.
What is the SMILES notation for diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid?
The canonical SMILES for diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid is C/C=C(\C)C(C(=O)OCC)C(=O)OCC.CCC(CC)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid?
The InChIKey is WLJUREDBLDMLSG-HWDKPCIZSA-N. The full InChI is InChI=1S/C11H18O4.C9H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3;1-3-6(4-2)7(9(12)13)5-8(10)11/h5,9H,6-7H2,1-4H3;5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/b8-5+;7-5+.
What are the key properties of diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid?
diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid has a molecular weight of 400.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid is sourced from PubChem (CID 175822658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).