[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid

C13H21BO5 — CID 103180882

IUPAC[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid
SMILESCOCCCOCCOc1ccc(C)cc1B(O)O
InChIInChI=1S/C13H21BO5/c1-11-4-5-13(12(10-11)14(15)16)19-9-8-18-7-3-6-17-2/h4-5,10,15-16H,3,6-9H2,1-2H3
InChIKeyICYCUYZHUVGDOO-UHFFFAOYSA-N
MW268.12 g/mol
LogP0.11
Rot. Bonds9

About [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid

[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid (PubChem CID 103180882) has the molecular formula C13H21BO5 and a molecular weight of 268.12 g/mol. Its IUPAC name is [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid
PubChem CID103180882
Molecular FormulaC13H21BO5
Molecular Weight268.12 g/mol
Exact Mass268.15
IUPAC Name[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid
SMILESCOCCCOCCOc1ccc(C)cc1B(O)O
InChIInChI=1S/C13H21BO5/c1-11-4-5-13(12(10-11)14(15)16)19-9-8-18-7-3-6-17-2/h4-5,10,15-16H,3,6-9H2,1-2H3
InChIKeyICYCUYZHUVGDOO-UHFFFAOYSA-N
XLogP0.11
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-methylphenyl]boronic acid
CID 104564329
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methanol
CID 103180530
(1R)-1-[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]ethanol
CID 103180545
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boronic acid
CID 103410549
butan-1-ol;2-fluoro-1-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]-4-methylbenzene
CID 142875818
N-[[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 103177793
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid?
The IUPAC name of [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid (CID 103180882) is [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid?
The canonical SMILES for [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid is COCCCOCCOc1ccc(C)cc1B(O)O.
What is the InChIKey of [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid?
The InChIKey is ICYCUYZHUVGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO5/c1-11-4-5-13(12(10-11)14(15)16)19-9-8-18-7-3-6-17-2/h4-5,10,15-16H,3,6-9H2,1-2H3.
What are the key properties of [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid?
[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid has a molecular weight of 268.12 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid is sourced from PubChem (CID 103180882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).