ethyl (E)-4-oxo-2-phenylbut-2-enoate

C12H12O3 — CID 122364112

IUPACethyl (E)-4-oxo-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C/C=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-2-15-12(14)11(8-9-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b11-8+
InChIKeyVTDNRDGOCADJHI-DHZHZOJOSA-N
MW204.22 g/mol
LogP1.83
Rot. Bonds4

About ethyl (E)-4-oxo-2-phenylbut-2-enoate

ethyl (E)-4-oxo-2-phenylbut-2-enoate (PubChem CID 122364112) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl (E)-4-oxo-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-2-phenylbut-2-enoate
PubChem CID122364112
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl (E)-4-oxo-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C/C=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-2-15-12(14)11(8-9-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b11-8+
InChIKeyVTDNRDGOCADJHI-DHZHZOJOSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 54729638
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
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ethyl (Z)-3-amino-2-phenylprop-2-enoate
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ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl 2-oxo-2-phenylacetate
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ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
CID 91872950

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-2-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-2-phenylbut-2-enoate (CID 122364112) is ethyl (E)-4-oxo-2-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-2-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-2-phenylbut-2-enoate is CCOC(=O)/C(=C/C=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-2-phenylbut-2-enoate?
The InChIKey is VTDNRDGOCADJHI-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-15-12(14)11(8-9-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b11-8+.
What are the key properties of ethyl (E)-4-oxo-2-phenylbut-2-enoate?
ethyl (E)-4-oxo-2-phenylbut-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-2-phenylbut-2-enoate is sourced from PubChem (CID 122364112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).