4-oxo-3-phenylbut-3-enoic acid

C10H8O3 — CID 141159678

IUPAC4-oxo-3-phenylbut-3-enoic acid
SMILESO=C=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5H,6H2,(H,12,13)
InChIKeyUFVVMPLKVQIIHD-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.38
Rot. Bonds3

About 4-oxo-3-phenylbut-3-enoic acid

4-oxo-3-phenylbut-3-enoic acid (PubChem CID 141159678) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-oxo-3-phenylbut-3-enoic acid.

Molecular Properties

Compound Name4-oxo-3-phenylbut-3-enoic acid
PubChem CID141159678
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-oxo-3-phenylbut-3-enoic acid
SMILESO=C=C(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5H,6H2,(H,12,13)
InChIKeyUFVVMPLKVQIIHD-UHFFFAOYSA-N
XLogP1.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-phenylpropanoic acid;silver
CID 87120895
3-phenylbut-3-enoic acid
CID 10702134
2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one
CID 148739854
3-anilino-4-oxobut-3-enoic acid
CID 176518007
2-phenyl-5-trimethylsilylpent-1-en-1-one
CID 87789844
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(6-oxo-5-phenylhex-5-enyl) 5-oxo-4-phenylpent-4-enoate
CID 141137608
2,3-dibenzoylbuta-1,3-diene-1,4-dione
CID 134874664
3-benzoylbut-3-enoic acid
CID 12600140
3-oxobutanoic acid;1-phenylethanone
CID 67450141
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylbut-3-enoic acid?
The IUPAC name of 4-oxo-3-phenylbut-3-enoic acid (CID 141159678) is 4-oxo-3-phenylbut-3-enoic acid.
What is the SMILES notation for 4-oxo-3-phenylbut-3-enoic acid?
The canonical SMILES for 4-oxo-3-phenylbut-3-enoic acid is O=C=C(CC(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-3-phenylbut-3-enoic acid?
The InChIKey is UFVVMPLKVQIIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5H,6H2,(H,12,13).
What are the key properties of 4-oxo-3-phenylbut-3-enoic acid?
4-oxo-3-phenylbut-3-enoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylbut-3-enoic acid is sourced from PubChem (CID 141159678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).