(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate

C11H15N2O6- — CID 134107216

IUPAC(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate
SMILESCCOC(=O)/C(=C/C(C(N)=O)=C(\[O-])OCC)C(N)=O
InChIInChI=1S/C11H16N2O6/c1-3-18-10(16)6(8(12)14)5-7(9(13)15)11(17)19-4-2/h5,16H,3-4H2,1-2H3,(H2,12,14)(H2,13,15)/p-1/b7-5+,10-6-
InChIKeyDSQIKDOSFUKGMY-ZUVZAJTGSA-M
MW271.25 g/mol
LogP-1.95
Rot. Bonds7

About (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate

(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate (PubChem CID 134107216) has the molecular formula C11H15N2O6- and a molecular weight of 271.25 g/mol. Its IUPAC name is (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate.

Molecular Properties

Compound Name(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate
PubChem CID134107216
Molecular FormulaC11H15N2O6-
Molecular Weight271.25 g/mol
Exact Mass271.09
IUPAC Name(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate
SMILESCCOC(=O)/C(=C/C(C(N)=O)=C(\[O-])OCC)C(N)=O
InChIInChI=1S/C11H16N2O6/c1-3-18-10(16)6(8(12)14)5-7(9(13)15)11(17)19-4-2/h5,16H,3-4H2,1-2H3,(H2,12,14)(H2,13,15)/p-1/b7-5+,10-6-
InChIKeyDSQIKDOSFUKGMY-ZUVZAJTGSA-M
XLogP-1.95
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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potassium 2-ethoxy-2-oxoacetate
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acetylene;diethyl 2-ethylidenepropanedioate
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1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
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1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
azanium 2-ethoxy-2-oxoacetate
CID 141289359
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate?
The IUPAC name of (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate (CID 134107216) is (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate.
What is the SMILES notation for (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate?
The canonical SMILES for (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate is CCOC(=O)/C(=C/C(C(N)=O)=C(\[O-])OCC)C(N)=O.
What is the InChIKey of (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate?
The InChIKey is DSQIKDOSFUKGMY-ZUVZAJTGSA-M. The full InChI is InChI=1S/C11H16N2O6/c1-3-18-10(16)6(8(12)14)5-7(9(13)15)11(17)19-4-2/h5,16H,3-4H2,1-2H3,(H2,12,14)(H2,13,15)/p-1/b7-5+,10-6-.
What are the key properties of (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate?
(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate has a molecular weight of 271.25 g/mol, XLogP of -1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate is sourced from PubChem (CID 134107216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).