3-(3-acetylphenyl)prop-2-ynoic acid

C11H8O3 — CID 170904208

IUPAC3-(3-acetylphenyl)prop-2-ynoic acid
SMILESCC(=O)c1cccc(C#CC(=O)O)c1
InChIInChI=1S/C11H8O3/c1-8(12)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7H,1H3,(H,13,14)
InChIKeyHCCYXLOZXBOGFM-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.33
Rot. Bonds1

About 3-(3-acetylphenyl)prop-2-ynoic acid

3-(3-acetylphenyl)prop-2-ynoic acid (PubChem CID 170904208) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-(3-acetylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-acetylphenyl)prop-2-ynoic acid
PubChem CID170904208
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-(3-acetylphenyl)prop-2-ynoic acid
SMILESCC(=O)c1cccc(C#CC(=O)O)c1
InChIInChI=1S/C11H8O3/c1-8(12)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7H,1H3,(H,13,14)
InChIKeyHCCYXLOZXBOGFM-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174
1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
CID 20597192
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
3-(2-phenylethynyl)benzoate
CID 6994341
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
3-(3-cyclobutylphenyl)prop-2-ynoic acid
CID 114605924
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(3-acetylphenyl)prop-2-ynoic acid (CID 170904208) is 3-(3-acetylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-acetylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-acetylphenyl)prop-2-ynoic acid is CC(=O)c1cccc(C#CC(=O)O)c1.
What is the InChIKey of 3-(3-acetylphenyl)prop-2-ynoic acid?
The InChIKey is HCCYXLOZXBOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-8(12)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7H,1H3,(H,13,14).
What are the key properties of 3-(3-acetylphenyl)prop-2-ynoic acid?
3-(3-acetylphenyl)prop-2-ynoic acid has a molecular weight of 188.18 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 170904208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).