diethyl (Z)-2-benzoylbut-2-enedioate

C15H16O5 — CID 12750314

IUPACdiethyl (Z)-2-benzoylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10-
InChIKeyIUHBXWZTJTWXLV-BENRWUELSA-N
MW276.29 g/mol
LogP1.92
Rot. Bonds6

About diethyl (Z)-2-benzoylbut-2-enedioate

diethyl (Z)-2-benzoylbut-2-enedioate (PubChem CID 12750314) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is diethyl (Z)-2-benzoylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-benzoylbut-2-enedioate
PubChem CID12750314
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namediethyl (Z)-2-benzoylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10-
InChIKeyIUHBXWZTJTWXLV-BENRWUELSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-oxo-2-phenylacetate
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ethyl (E)-2-benzoyl-4-bromopent-2-enoate
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ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
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diethyl (Z)-2-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]sulfanylbut-2-enedioate
CID 132566917
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
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CID 68584261

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-benzoylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-benzoylbut-2-enedioate (CID 12750314) is diethyl (Z)-2-benzoylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-benzoylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-benzoylbut-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of diethyl (Z)-2-benzoylbut-2-enedioate?
The InChIKey is IUHBXWZTJTWXLV-BENRWUELSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10-.
What are the key properties of diethyl (Z)-2-benzoylbut-2-enedioate?
diethyl (Z)-2-benzoylbut-2-enedioate has a molecular weight of 276.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-benzoylbut-2-enedioate is sourced from PubChem (CID 12750314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).