diethyl (Z)-2-(4-formylphenyl)but-2-enedioate

C15H16O5 — CID 18348059

IUPACdiethyl (Z)-2-(4-formylphenyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1ccc(C=O)cc1
InChIInChI=1S/C15H16O5/c1-3-19-14(17)9-13(15(18)20-4-2)12-7-5-11(10-16)6-8-12/h5-10H,3-4H2,1-2H3/b13-9-
InChIKeyIROCKIXOCYAUJR-LCYFTJDESA-N
MW276.29 g/mol
LogP2.01
Rot. Bonds6

About diethyl (Z)-2-(4-formylphenyl)but-2-enedioate

diethyl (Z)-2-(4-formylphenyl)but-2-enedioate (PubChem CID 18348059) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is diethyl (Z)-2-(4-formylphenyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(4-formylphenyl)but-2-enedioate
PubChem CID18348059
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namediethyl (Z)-2-(4-formylphenyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1ccc(C=O)cc1
InChIInChI=1S/C15H16O5/c1-3-19-14(17)9-13(15(18)20-4-2)12-7-5-11(10-16)6-8-12/h5-10H,3-4H2,1-2H3/b13-9-
InChIKeyIROCKIXOCYAUJR-LCYFTJDESA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
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(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
4-(1-ethoxyethenyl)benzaldehyde
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ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
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ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(4-formylphenyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(4-formylphenyl)but-2-enedioate (CID 18348059) is diethyl (Z)-2-(4-formylphenyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(4-formylphenyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(4-formylphenyl)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)c1ccc(C=O)cc1.
What is the InChIKey of diethyl (Z)-2-(4-formylphenyl)but-2-enedioate?
The InChIKey is IROCKIXOCYAUJR-LCYFTJDESA-N. The full InChI is InChI=1S/C15H16O5/c1-3-19-14(17)9-13(15(18)20-4-2)12-7-5-11(10-16)6-8-12/h5-10H,3-4H2,1-2H3/b13-9-.
What are the key properties of diethyl (Z)-2-(4-formylphenyl)but-2-enedioate?
diethyl (Z)-2-(4-formylphenyl)but-2-enedioate has a molecular weight of 276.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(4-formylphenyl)but-2-enedioate is sourced from PubChem (CID 18348059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).