5-ethoxy-5-oxo-3-phenylpent-3-enoic acid

C13H14O4 — CID 70049412

IUPAC5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
SMILESCCOC(=O)C=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeySFDBYLGZBARSBU-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds5

About 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid

5-ethoxy-5-oxo-3-phenylpent-3-enoic acid (PubChem CID 70049412) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
PubChem CID70049412
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
SMILESCCOC(=O)C=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeySFDBYLGZBARSBU-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
CID 67781101
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate
CID 178079590
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
CID 101412880
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid?
The IUPAC name of 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid (CID 70049412) is 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid.
What is the SMILES notation for 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid?
The canonical SMILES for 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid is CCOC(=O)C=C(CC(=O)O)c1ccccc1.
What is the InChIKey of 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid?
The InChIKey is SFDBYLGZBARSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15).
What are the key properties of 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid?
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxo-3-phenylpent-3-enoic acid is sourced from PubChem (CID 70049412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).