4-(3-hydroxyprop-1-ynyl)benzoic acid

C10H8O3 — CID 5201737

IUPAC4-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C#CCO)cc1
InChIInChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)
InChIKeyLEPOYFHYEJNVIJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.73
Rot. Bonds1

About 4-(3-hydroxyprop-1-ynyl)benzoic acid

4-(3-hydroxyprop-1-ynyl)benzoic acid (PubChem CID 5201737) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)benzoic acid
PubChem CID5201737
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C#CCO)cc1
InChIInChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)
InChIKeyLEPOYFHYEJNVIJ-UHFFFAOYSA-N
XLogP0.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.73
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

4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
CID 169485801
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
CID 155254954
[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 106673086
N,N-bis(2-amino-2-oxoethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62923888
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
4-ethynylbenzoic acid;hydrochloride
CID 87425407
3-(4-aminophenyl)prop-2-yn-1-ol
CID 23345652
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzoic acid?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzoic acid (CID 5201737) is 4-(3-hydroxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)benzoic acid is O=C(O)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)benzoic acid?
The InChIKey is LEPOYFHYEJNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13).
What are the key properties of 4-(3-hydroxyprop-1-ynyl)benzoic acid?
4-(3-hydroxyprop-1-ynyl)benzoic acid has a molecular weight of 176.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 5201737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).