(2,4-didecylphenoxy)boronic acid

C26H47BO3 — CID 157267410

IUPAC(2,4-didecylphenoxy)boronic acid
SMILESCCCCCCCCCCc1ccc(OB(O)O)c(CCCCCCCCCC)c1
InChIInChI=1S/C26H47BO3/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(30-27(28)29)25(23-24)20-18-16-14-12-10-8-6-4-2/h21-23,28-29H,3-20H2,1-2H3
InChIKeyBEWLNVMUAJVIBX-UHFFFAOYSA-N
MW418.47 g/mol
LogP7.40
Rot. Bonds20

About (2,4-didecylphenoxy)boronic acid

(2,4-didecylphenoxy)boronic acid (PubChem CID 157267410) has the molecular formula C26H47BO3 and a molecular weight of 418.47 g/mol. Its IUPAC name is (2,4-didecylphenoxy)boronic acid.

Molecular Properties

Compound Name(2,4-didecylphenoxy)boronic acid
PubChem CID157267410
Molecular FormulaC26H47BO3
Molecular Weight418.47 g/mol
Exact Mass418.36
IUPAC Name(2,4-didecylphenoxy)boronic acid
SMILESCCCCCCCCCCc1ccc(OB(O)O)c(CCCCCCCCCC)c1
InChIInChI=1S/C26H47BO3/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(30-27(28)29)25(23-24)20-18-16-14-12-10-8-6-4-2/h21-23,28-29H,3-20H2,1-2H3
InChIKeyBEWLNVMUAJVIBX-UHFFFAOYSA-N
XLogP7.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 57.40
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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Related Compounds

bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
CID 68692606
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
4-nonyl-2-pentylphenol
CID 86162849
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
2-butyl-5-pentadecylphenol
CID 175271686
2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
CID 71439166

Frequently Asked Questions

What is the IUPAC name of (2,4-didecylphenoxy)boronic acid?
The IUPAC name of (2,4-didecylphenoxy)boronic acid (CID 157267410) is (2,4-didecylphenoxy)boronic acid.
What is the SMILES notation for (2,4-didecylphenoxy)boronic acid?
The canonical SMILES for (2,4-didecylphenoxy)boronic acid is CCCCCCCCCCc1ccc(OB(O)O)c(CCCCCCCCCC)c1.
What is the InChIKey of (2,4-didecylphenoxy)boronic acid?
The InChIKey is BEWLNVMUAJVIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47BO3/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(30-27(28)29)25(23-24)20-18-16-14-12-10-8-6-4-2/h21-23,28-29H,3-20H2,1-2H3.
What are the key properties of (2,4-didecylphenoxy)boronic acid?
(2,4-didecylphenoxy)boronic acid has a molecular weight of 418.47 g/mol, XLogP of 7.40, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-didecylphenoxy)boronic acid is sourced from PubChem (CID 157267410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).