[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid

C15H25BO3 — CID 63549557

IUPAC[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
SMILESCCCCC(CC)COc1ccc(B(O)O)cc1C
InChIInChI=1S/C15H25BO3/c1-4-6-7-13(5-2)11-19-15-9-8-14(16(17)18)10-12(15)3/h8-10,13,17-18H,4-7,11H2,1-3H3
InChIKeyPEBHQCSGGYFJGT-UHFFFAOYSA-N
MW264.17 g/mol
LogP2.27
Rot. Bonds8

About [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid

[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid (PubChem CID 63549557) has the molecular formula C15H25BO3 and a molecular weight of 264.17 g/mol. Its IUPAC name is [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
PubChem CID63549557
Molecular FormulaC15H25BO3
Molecular Weight264.17 g/mol
Exact Mass264.19
IUPAC Name[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
SMILESCCCCC(CC)COc1ccc(B(O)O)cc1C
InChIInChI=1S/C15H25BO3/c1-4-6-7-13(5-2)11-19-15-9-8-14(16(17)18)10-12(15)3/h8-10,13,17-18H,4-7,11H2,1-3H3
InChIKeyPEBHQCSGGYFJGT-UHFFFAOYSA-N
XLogP2.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
CID 174926465
CID 174926465
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
N-[[2-(2-ethylhexoxy)-5-methylphenyl]methyl]ethanamine
CID 63485344
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid?
The IUPAC name of [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid (CID 63549557) is [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid?
The canonical SMILES for [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid is CCCCC(CC)COc1ccc(B(O)O)cc1C.
What is the InChIKey of [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid?
The InChIKey is PEBHQCSGGYFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO3/c1-4-6-7-13(5-2)11-19-15-9-8-14(16(17)18)10-12(15)3/h8-10,13,17-18H,4-7,11H2,1-3H3.
What are the key properties of [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid?
[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid has a molecular weight of 264.17 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylhexoxy)-3-methylphenyl]boronic acid is sourced from PubChem (CID 63549557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).