(4-butoxyphenyl)boronic acid

C10H15BO3 — CID 3836310

IUPAC(4-butoxyphenyl)boronic acid
SMILESCCCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKeyQUPFQMXWFNJUNJ-UHFFFAOYSA-N
MW194.04 g/mol
LogP0.55
Rot. Bonds5

About (4-butoxyphenyl)boronic acid

(4-butoxyphenyl)boronic acid (PubChem CID 3836310) has the molecular formula C10H15BO3 and a molecular weight of 194.04 g/mol. Its IUPAC name is (4-butoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-butoxyphenyl)boronic acid
PubChem CID3836310
Molecular FormulaC10H15BO3
Molecular Weight194.04 g/mol
Exact Mass194.11
IUPAC Name(4-butoxyphenyl)boronic acid
SMILESCCCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKeyQUPFQMXWFNJUNJ-UHFFFAOYSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)boronic acid?
The IUPAC name of (4-butoxyphenyl)boronic acid (CID 3836310) is (4-butoxyphenyl)boronic acid.
What is the SMILES notation for (4-butoxyphenyl)boronic acid?
The canonical SMILES for (4-butoxyphenyl)boronic acid is CCCCOc1ccc(B(O)O)cc1.
What is the InChIKey of (4-butoxyphenyl)boronic acid?
The InChIKey is QUPFQMXWFNJUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3.
What are the key properties of (4-butoxyphenyl)boronic acid?
(4-butoxyphenyl)boronic acid has a molecular weight of 194.04 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)boronic acid is sourced from PubChem (CID 3836310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).