4-phenylmethoxybutoxyboronic acid

C11H17BO4 — CID 101443000

IUPAC4-phenylmethoxybutoxyboronic acid
SMILESOB(O)OCCCCOCc1ccccc1
InChIInChI=1S/C11H17BO4/c13-12(14)16-9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7,13-14H,4-5,8-10H2
InChIKeyWXYYXRHWHBQXHS-UHFFFAOYSA-N
MW224.07 g/mol
LogP0.97
Rot. Bonds8

About 4-phenylmethoxybutoxyboronic acid

4-phenylmethoxybutoxyboronic acid (PubChem CID 101443000) has the molecular formula C11H17BO4 and a molecular weight of 224.07 g/mol. Its IUPAC name is 4-phenylmethoxybutoxyboronic acid.

Molecular Properties

Compound Name4-phenylmethoxybutoxyboronic acid
PubChem CID101443000
Molecular FormulaC11H17BO4
Molecular Weight224.07 g/mol
Exact Mass224.12
IUPAC Name4-phenylmethoxybutoxyboronic acid
SMILESOB(O)OCCCCOCc1ccccc1
InChIInChI=1S/C11H17BO4/c13-12(14)16-9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7,13-14H,4-5,8-10H2
InChIKeyWXYYXRHWHBQXHS-UHFFFAOYSA-N
XLogP0.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
tris(8-phenylmethoxyoctyl)borane
CID 102473578
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybutoxyboronic acid?
The IUPAC name of 4-phenylmethoxybutoxyboronic acid (CID 101443000) is 4-phenylmethoxybutoxyboronic acid.
What is the SMILES notation for 4-phenylmethoxybutoxyboronic acid?
The canonical SMILES for 4-phenylmethoxybutoxyboronic acid is OB(O)OCCCCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybutoxyboronic acid?
The InChIKey is WXYYXRHWHBQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO4/c13-12(14)16-9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7,13-14H,4-5,8-10H2.
What are the key properties of 4-phenylmethoxybutoxyboronic acid?
4-phenylmethoxybutoxyboronic acid has a molecular weight of 224.07 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutoxyboronic acid is sourced from PubChem (CID 101443000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).