(4-hexan-2-ylphenyl)boronic acid

C12H19BO2 — CID 178076965

IUPAC(4-hexan-2-ylphenyl)boronic acid
SMILESCCCCC(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO2/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15/h6-10,14-15H,3-5H2,1-2H3
InChIKeyBHHWAUJKHUTFNR-UHFFFAOYSA-N
MW206.09 g/mol
LogP1.66
Rot. Bonds5

About (4-hexan-2-ylphenyl)boronic acid

(4-hexan-2-ylphenyl)boronic acid (PubChem CID 178076965) has the molecular formula C12H19BO2 and a molecular weight of 206.09 g/mol. Its IUPAC name is (4-hexan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(4-hexan-2-ylphenyl)boronic acid
PubChem CID178076965
Molecular FormulaC12H19BO2
Molecular Weight206.09 g/mol
Exact Mass206.15
IUPAC Name(4-hexan-2-ylphenyl)boronic acid
SMILESCCCCC(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO2/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15/h6-10,14-15H,3-5H2,1-2H3
InChIKeyBHHWAUJKHUTFNR-UHFFFAOYSA-N
XLogP1.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexan-2-ylphenol
CID 12579179
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
CID 175171788
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-hexan-2-yl-4-phenylbenzene
CID 57161678
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-docosan-2-ylaniline
CID 22757336
1-hexan-2-yl-4-nitrobenzene
CID 57119541
(4-ethylphenyl)boronic acid;octane
CID 165134887
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295

Frequently Asked Questions

What is the IUPAC name of (4-hexan-2-ylphenyl)boronic acid?
The IUPAC name of (4-hexan-2-ylphenyl)boronic acid (CID 178076965) is (4-hexan-2-ylphenyl)boronic acid.
What is the SMILES notation for (4-hexan-2-ylphenyl)boronic acid?
The canonical SMILES for (4-hexan-2-ylphenyl)boronic acid is CCCCC(C)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-hexan-2-ylphenyl)boronic acid?
The InChIKey is BHHWAUJKHUTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15/h6-10,14-15H,3-5H2,1-2H3.
What are the key properties of (4-hexan-2-ylphenyl)boronic acid?
(4-hexan-2-ylphenyl)boronic acid has a molecular weight of 206.09 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexan-2-ylphenyl)boronic acid is sourced from PubChem (CID 178076965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).