4-phenylbut-2-ynoic acid

C10H8O2 — CID 22023702

IUPAC4-phenylbut-2-ynoic acid
SMILESO=C(O)C#CCc1ccccc1
InChIInChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,7H2,(H,11,12)
InChIKeyNLLHCIHZTNNJFJ-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.32
Rot. Bonds1

About 4-phenylbut-2-ynoic acid

4-phenylbut-2-ynoic acid (PubChem CID 22023702) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-phenylbut-2-ynoic acid.

Molecular Properties

Compound Name4-phenylbut-2-ynoic acid
PubChem CID22023702
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name4-phenylbut-2-ynoic acid
SMILESO=C(O)C#CCc1ccccc1
InChIInChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,7H2,(H,11,12)
InChIKeyNLLHCIHZTNNJFJ-UHFFFAOYSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
bis(3-phenylprop-1-ynyl) carbonate
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4-(2-phenylethoxy)but-2-ynoic acid
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3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
CID 54414267
acetic acid;2-phenylacetonitrile
CID 67811992
4-carboxybut-3-ynyl(triphenyl)phosphanium
CID 21425045
N-methyl-3-phenylprop-1-yn-1-amine
CID 163624738
5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid
CID 145184600
3-methyl-6-phenyl-2-sulfanylhex-4-yn-3-ol
CID 71500830
3-cyclopropylprop-2-ynylbenzene
CID 121008116
hepta-2,4,6-triynylbenzene
CID 53432367
ethyl 3-hydroxy-6-phenylhex-4-ynoate
CID 11031736

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-2-ynoic acid?
The IUPAC name of 4-phenylbut-2-ynoic acid (CID 22023702) is 4-phenylbut-2-ynoic acid.
What is the SMILES notation for 4-phenylbut-2-ynoic acid?
The canonical SMILES for 4-phenylbut-2-ynoic acid is O=C(O)C#CCc1ccccc1.
What is the InChIKey of 4-phenylbut-2-ynoic acid?
The InChIKey is NLLHCIHZTNNJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,7H2,(H,11,12).
What are the key properties of 4-phenylbut-2-ynoic acid?
4-phenylbut-2-ynoic acid has a molecular weight of 160.17 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-2-ynoic acid is sourced from PubChem (CID 22023702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).