(4-undecylphenyl)boronic acid

C17H29BO2 — CID 18172813

IUPAC(4-undecylphenyl)boronic acid
SMILESCCCCCCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C17H29BO2/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)18(19)20/h12-15,19-20H,2-11H2,1H3
InChIKeyCGMZNRHLKZJXFR-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.44
Rot. Bonds11

About (4-undecylphenyl)boronic acid

(4-undecylphenyl)boronic acid (PubChem CID 18172813) has the molecular formula C17H29BO2 and a molecular weight of 276.23 g/mol. Its IUPAC name is (4-undecylphenyl)boronic acid.

Molecular Properties

Compound Name(4-undecylphenyl)boronic acid
PubChem CID18172813
Molecular FormulaC17H29BO2
Molecular Weight276.23 g/mol
Exact Mass276.23
IUPAC Name(4-undecylphenyl)boronic acid
SMILESCCCCCCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C17H29BO2/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)18(19)20/h12-15,19-20H,2-11H2,1H3
InChIKeyCGMZNRHLKZJXFR-UHFFFAOYSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Isobutylbenzene
CID 10870
Hexylbenzene
CID 14109
Pentadecylbenzene
CID 16476
Dodecylbenzene
CID 31237
Phenylethane Boronic Acid
CID 65389
Undecylbenzene
CID 23194
Tridecylbenzene
CID 31238

Frequently Asked Questions

What is the IUPAC name of (4-undecylphenyl)boronic acid?
The IUPAC name of (4-undecylphenyl)boronic acid (CID 18172813) is (4-undecylphenyl)boronic acid.
What is the SMILES notation for (4-undecylphenyl)boronic acid?
The canonical SMILES for (4-undecylphenyl)boronic acid is CCCCCCCCCCCc1ccc(B(O)O)cc1.
What is the InChIKey of (4-undecylphenyl)boronic acid?
The InChIKey is CGMZNRHLKZJXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO2/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)18(19)20/h12-15,19-20H,2-11H2,1H3.
What are the key properties of (4-undecylphenyl)boronic acid?
(4-undecylphenyl)boronic acid has a molecular weight of 276.23 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-undecylphenyl)boronic acid is sourced from PubChem (CID 18172813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).