[2-(1-hydroxyhexyl)phenoxy]boronic acid

C12H19BO4 — CID 70583904

IUPAC[2-(1-hydroxyhexyl)phenoxy]boronic acid
SMILESCCCCCC(O)c1ccccc1OB(O)O
InChIInChI=1S/C12H19BO4/c1-2-3-4-8-11(14)10-7-5-6-9-12(10)17-13(15)16/h5-7,9,11,14-16H,2-4,8H2,1H3
InChIKeyAJUNRBBJUCDIJM-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.65
Rot. Bonds7

About [2-(1-hydroxyhexyl)phenoxy]boronic acid

[2-(1-hydroxyhexyl)phenoxy]boronic acid (PubChem CID 70583904) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is [2-(1-hydroxyhexyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-(1-hydroxyhexyl)phenoxy]boronic acid
PubChem CID70583904
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name[2-(1-hydroxyhexyl)phenoxy]boronic acid
SMILESCCCCCC(O)c1ccccc1OB(O)O
InChIInChI=1S/C12H19BO4/c1-2-3-4-8-11(14)10-7-5-6-9-12(10)17-13(15)16/h5-7,9,11,14-16H,2-4,8H2,1H3
InChIKeyAJUNRBBJUCDIJM-UHFFFAOYSA-N
XLogP1.65
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.65
H-Bond Donors ≤ 53
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

1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
1-(2-chlorophenyl)hexan-1-ol
CID 62606389
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
1-(2-methylsulfanylphenyl)heptan-1-ol
CID 115783455
2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
(1R)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242447

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyhexyl)phenoxy]boronic acid?
The IUPAC name of [2-(1-hydroxyhexyl)phenoxy]boronic acid (CID 70583904) is [2-(1-hydroxyhexyl)phenoxy]boronic acid.
What is the SMILES notation for [2-(1-hydroxyhexyl)phenoxy]boronic acid?
The canonical SMILES for [2-(1-hydroxyhexyl)phenoxy]boronic acid is CCCCCC(O)c1ccccc1OB(O)O.
What is the InChIKey of [2-(1-hydroxyhexyl)phenoxy]boronic acid?
The InChIKey is AJUNRBBJUCDIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-2-3-4-8-11(14)10-7-5-6-9-12(10)17-13(15)16/h5-7,9,11,14-16H,2-4,8H2,1H3.
What are the key properties of [2-(1-hydroxyhexyl)phenoxy]boronic acid?
[2-(1-hydroxyhexyl)phenoxy]boronic acid has a molecular weight of 238.09 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyhexyl)phenoxy]boronic acid is sourced from PubChem (CID 70583904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).