[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid

C16H21BO3 — CID 63549209

IUPAC[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
SMILESCCCC(C)COc1ccc2cc(B(O)O)ccc2c1
InChIInChI=1S/C16H21BO3/c1-3-4-12(2)11-20-16-8-6-13-9-15(17(18)19)7-5-14(13)10-16/h5-10,12,18-19H,3-4,11H2,1-2H3
InChIKeyXMWKEOLEYYDLAQ-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.33
Rot. Bonds6

About [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid

[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid (PubChem CID 63549209) has the molecular formula C16H21BO3 and a molecular weight of 272.15 g/mol. Its IUPAC name is [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
PubChem CID63549209
Molecular FormulaC16H21BO3
Molecular Weight272.15 g/mol
Exact Mass272.16
IUPAC Name[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
SMILESCCCC(C)COc1ccc2cc(B(O)O)ccc2c1
InChIInChI=1S/C16H21BO3/c1-3-4-12(2)11-20-16-8-6-13-9-15(17(18)19)7-5-14(13)10-16/h5-10,12,18-19H,3-4,11H2,1-2H3
InChIKeyXMWKEOLEYYDLAQ-UHFFFAOYSA-N
XLogP2.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.33
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

[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
[6-(2,2-dimethylpropoxy)naphthalen-2-yl]boronic acid
CID 154732260
[6-(3-ethoxypropoxy)naphthalen-2-yl]boronic acid
CID 65175268
[6-(2-hydroxyethoxy)naphthalen-2-yl]boronic acid
CID 67996313
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
2-methoxy-4-(2-methylpentoxy)aniline
CID 103282930
1-[2-chloro-4-(2-methylpentoxy)phenyl]ethanamine
CID 103284016
7-(2-methylpentoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 114091344
2-amino-4-(2-methylpentoxy)benzenesulfonamide
CID 103282924

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid?
The IUPAC name of [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid (CID 63549209) is [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid.
What is the SMILES notation for [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid?
The canonical SMILES for [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid is CCCC(C)COc1ccc2cc(B(O)O)ccc2c1.
What is the InChIKey of [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid?
The InChIKey is XMWKEOLEYYDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO3/c1-3-4-12(2)11-20-16-8-6-13-9-15(17(18)19)7-5-14(13)10-16/h5-10,12,18-19H,3-4,11H2,1-2H3.
What are the key properties of [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid?
[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid has a molecular weight of 272.15 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpentoxy)naphthalen-2-yl]boronic acid is sourced from PubChem (CID 63549209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).