3-(4-acetyloxybut-2-ynyl)benzoic acid

C13H12O4 — CID 66587022

IUPAC3-(4-acetyloxybut-2-ynyl)benzoic acid
SMILESCC(=O)OCC#CCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H12O4/c1-10(14)17-8-3-2-5-11-6-4-7-12(9-11)13(15)16/h4,6-7,9H,5,8H2,1H3,(H,15,16)
InChIKeyVBZJIYRTJMLYRW-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.49
Rot. Bonds3

About 3-(4-acetyloxybut-2-ynyl)benzoic acid

3-(4-acetyloxybut-2-ynyl)benzoic acid (PubChem CID 66587022) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-(4-acetyloxybut-2-ynyl)benzoic acid.

Molecular Properties

Compound Name3-(4-acetyloxybut-2-ynyl)benzoic acid
PubChem CID66587022
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name3-(4-acetyloxybut-2-ynyl)benzoic acid
SMILESCC(=O)OCC#CCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H12O4/c1-10(14)17-8-3-2-5-11-6-4-7-12(9-11)13(15)16/h4,6-7,9H,5,8H2,1H3,(H,15,16)
InChIKeyVBZJIYRTJMLYRW-UHFFFAOYSA-N
XLogP1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylbenzoic acid;propane
CID 177324794
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
3-(3-aminooxy-2-oxopropyl)benzoic acid
CID 157077085
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
CID 54058194
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxybut-2-ynyl)benzoic acid?
The IUPAC name of 3-(4-acetyloxybut-2-ynyl)benzoic acid (CID 66587022) is 3-(4-acetyloxybut-2-ynyl)benzoic acid.
What is the SMILES notation for 3-(4-acetyloxybut-2-ynyl)benzoic acid?
The canonical SMILES for 3-(4-acetyloxybut-2-ynyl)benzoic acid is CC(=O)OCC#CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-acetyloxybut-2-ynyl)benzoic acid?
The InChIKey is VBZJIYRTJMLYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-10(14)17-8-3-2-5-11-6-4-7-12(9-11)13(15)16/h4,6-7,9H,5,8H2,1H3,(H,15,16).
What are the key properties of 3-(4-acetyloxybut-2-ynyl)benzoic acid?
3-(4-acetyloxybut-2-ynyl)benzoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxybut-2-ynyl)benzoic acid is sourced from PubChem (CID 66587022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).