3-(3-hydroxybut-1-ynyl)benzoic acid

C11H10O3 — CID 122242557

IUPAC3-(3-hydroxybut-1-ynyl)benzoic acid
SMILESCC(O)C#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10(7-9)11(13)14/h2-4,7-8,12H,1H3,(H,13,14)
InChIKeySOBWWLNDHSAQAL-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.12
Rot. Bonds1

About 3-(3-hydroxybut-1-ynyl)benzoic acid

3-(3-hydroxybut-1-ynyl)benzoic acid (PubChem CID 122242557) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(3-hydroxybut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxybut-1-ynyl)benzoic acid
PubChem CID122242557
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-(3-hydroxybut-1-ynyl)benzoic acid
SMILESCC(O)C#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10(7-9)11(13)14/h2-4,7-8,12H,1H3,(H,13,14)
InChIKeySOBWWLNDHSAQAL-UHFFFAOYSA-N
XLogP1.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
CID 46835128
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
3-ethynylbenzoic acid
CID 15897047
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-cyanobenzoic acid;silver
CID 88821173
1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
CID 129363775
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybut-1-ynyl)benzoic acid?
The IUPAC name of 3-(3-hydroxybut-1-ynyl)benzoic acid (CID 122242557) is 3-(3-hydroxybut-1-ynyl)benzoic acid.
What is the SMILES notation for 3-(3-hydroxybut-1-ynyl)benzoic acid?
The canonical SMILES for 3-(3-hydroxybut-1-ynyl)benzoic acid is CC(O)C#Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-hydroxybut-1-ynyl)benzoic acid?
The InChIKey is SOBWWLNDHSAQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10(7-9)11(13)14/h2-4,7-8,12H,1H3,(H,13,14).
What are the key properties of 3-(3-hydroxybut-1-ynyl)benzoic acid?
3-(3-hydroxybut-1-ynyl)benzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybut-1-ynyl)benzoic acid is sourced from PubChem (CID 122242557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).