2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol

C9H23BO5 — CID 174928283

IUPAC2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol
SMILESCCOB(O)OCC(C)(C)C.OCCO
InChIInChI=1S/C7H17BO3.C2H6O2/c1-5-10-8(9)11-6-7(2,3)4;3-1-2-4/h9H,5-6H2,1-4H3;3-4H,1-2H2
InChIKeyBDPYHAIZEMWACR-UHFFFAOYSA-N
MW222.09 g/mol
LogP0.03
Rot. Bonds5

About 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol

2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol (PubChem CID 174928283) has the molecular formula C9H23BO5 and a molecular weight of 222.09 g/mol. Its IUPAC name is 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol.

Molecular Properties

Compound Name2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol
PubChem CID174928283
Molecular FormulaC9H23BO5
Molecular Weight222.09 g/mol
Exact Mass222.16
IUPAC Name2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol
SMILESCCOB(O)OCC(C)(C)C.OCCO
InChIInChI=1S/C7H17BO3.C2H6O2/c1-5-10-8(9)11-6-7(2,3)4;3-1-2-4/h9H,5-6H2,1-4H3;3-4H,1-2H2
InChIKeyBDPYHAIZEMWACR-UHFFFAOYSA-N
XLogP0.03
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[2-(2-hydroxyethoxy)ethoxy]borinic acid
CID 174823808
tris(ethane-1,2-diol);ethoxyethane
CID 173395808
ethane;1-ethoxy-2,2-dimethylpropane
CID 155734553
chloro(2,2-dimethylpropoxy)phosphinous acid;ethane-1,2-diol
CID 87958894
2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol
CID 174913122
ethane-1,2-diol;ethene;ethoxyethane
CID 173171004
ethane-1,2-diol;ethene;ethoxyethane
CID 173009607
bis(2-[bis(2-hydroxyethyl)amino]ethanol);ethoxyboronic acid
CID 173449988
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
boric acid;3-ethylperoxy-2,2-dimethylpropan-1-ol
CID 175109670
3-[3-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]-2,2-dimethylpropan-1-ol
CID 58571429
2-[chloro(2,2-dimethylpropoxy)phosphanyl]oxyethanol
CID 87958899

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol?
The IUPAC name of 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol (CID 174928283) is 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol.
What is the SMILES notation for 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol?
The canonical SMILES for 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol is CCOB(O)OCC(C)(C)C.OCCO.
What is the InChIKey of 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol?
The InChIKey is BDPYHAIZEMWACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BO3.C2H6O2/c1-5-10-8(9)11-6-7(2,3)4;3-1-2-4/h9H,5-6H2,1-4H3;3-4H,1-2H2.
What are the key properties of 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol?
2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol has a molecular weight of 222.09 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropoxy(ethoxy)borinic acid;ethane-1,2-diol is sourced from PubChem (CID 174928283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).