4-hydroxy-4-phenylbut-2-ynoic acid

C10H8O3 — CID 71381701

IUPAC4-hydroxy-4-phenylbut-2-ynoic acid
SMILESO=C(O)C#CC(O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,(H,12,13)
InChIKeyQHAIPHVVEJWPIC-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.81
Rot. Bonds1

About 4-hydroxy-4-phenylbut-2-ynoic acid

4-hydroxy-4-phenylbut-2-ynoic acid (PubChem CID 71381701) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-hydroxy-4-phenylbut-2-ynoic acid.

Molecular Properties

Compound Name4-hydroxy-4-phenylbut-2-ynoic acid
PubChem CID71381701
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-hydroxy-4-phenylbut-2-ynoic acid
SMILESO=C(O)C#CC(O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,(H,12,13)
InChIKeyQHAIPHVVEJWPIC-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-phenylbut-2-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylprop-1-yne-1,3-diol
CID 67894112
(Z,1S,8R)-1,8-diphenyloct-4-en-2,6-diyne-1,8-diol
CID 11029274
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
1,5-diphenylpent-2-yne-1,5-diol
CID 581819
3-hydroxy-1,1-diphenylbutan-2-one
CID 91337190
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
CID 130122146
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
4-methyl-1-phenyl-4-trimethylsilylpent-2-yn-1-ol
CID 10243671
3-[tert-butyl(dimethyl)silyl]-1-phenylprop-2-yn-1-ol
CID 2760369
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-phenylbut-2-ynoic acid?
The IUPAC name of 4-hydroxy-4-phenylbut-2-ynoic acid (CID 71381701) is 4-hydroxy-4-phenylbut-2-ynoic acid.
What is the SMILES notation for 4-hydroxy-4-phenylbut-2-ynoic acid?
The canonical SMILES for 4-hydroxy-4-phenylbut-2-ynoic acid is O=C(O)C#CC(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-4-phenylbut-2-ynoic acid?
The InChIKey is QHAIPHVVEJWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,(H,12,13).
What are the key properties of 4-hydroxy-4-phenylbut-2-ynoic acid?
4-hydroxy-4-phenylbut-2-ynoic acid has a molecular weight of 176.17 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-phenylbut-2-ynoic acid is sourced from PubChem (CID 71381701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).