[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid

C10H11BO3 — CID 22631113

IUPAC[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid
SMILESOCCC#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H11BO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12-14H,2,8H2
InChIKeyLXYPWCNITNUDQX-UHFFFAOYSA-N
MW190.01 g/mol
LogP-0.90
Rot. Bonds2

About [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid

[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid (PubChem CID 22631113) has the molecular formula C10H11BO3 and a molecular weight of 190.01 g/mol. Its IUPAC name is [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid
PubChem CID22631113
Molecular FormulaC10H11BO3
Molecular Weight190.01 g/mol
Exact Mass190.08
IUPAC Name[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid
SMILESOCCC#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H11BO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12-14H,2,8H2
InChIKeyLXYPWCNITNUDQX-UHFFFAOYSA-N
XLogP-0.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
CID 162705716
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 21322277
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol
CID 161301526
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
4-[4-(2-ethoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 54970249
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid?
The IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid (CID 22631113) is [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid?
The canonical SMILES for [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid is OCCC#Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid?
The InChIKey is LXYPWCNITNUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12-14H,2,8H2.
What are the key properties of [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid?
[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid has a molecular weight of 190.01 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxybut-1-ynyl)phenyl]boronic acid is sourced from PubChem (CID 22631113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).