bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid

C12H27BO5 — CID 174050158

IUPACbis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid
SMILESCC(O)CC(C)(C)OB(O)OC(C)(C)CC(C)O
InChIInChI=1S/C12H27BO5/c1-9(14)7-11(3,4)17-13(16)18-12(5,6)8-10(2)15/h9-10,14-16H,7-8H2,1-6H3
InChIKeyJIPAPTMJEWZNME-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.10
Rot. Bonds8

About bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid

bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid (PubChem CID 174050158) has the molecular formula C12H27BO5 and a molecular weight of 262.15 g/mol. Its IUPAC name is bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid.

Molecular Properties

Compound Namebis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid
PubChem CID174050158
Molecular FormulaC12H27BO5
Molecular Weight262.15 g/mol
Exact Mass262.20
IUPAC Namebis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid
SMILESCC(O)CC(C)(C)OB(O)OC(C)(C)CC(C)O
InChIInChI=1S/C12H27BO5/c1-9(14)7-11(3,4)17-13(16)18-12(5,6)8-10(2)15/h9-10,14-16H,7-8H2,1-6H3
InChIKeyJIPAPTMJEWZNME-UHFFFAOYSA-N
XLogP1.10
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.10
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

4-[2-(4-hydroxy-2-methylpentan-2-yl)peroxypropan-2-ylperoxy]-4-methylpentan-2-ol
CID 139945230
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
4-methylheptane-2,4,6-triol
CID 90439710
2-methylpentane-2,4-diol
CID 7870
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
4,7,7-trimethyloctane-2,4-diol
CID 90823265
3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
CID 19089791
4,4,5,6-tetramethyloctan-2-ol
CID 156689477
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902

Frequently Asked Questions

What is the IUPAC name of bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid?
The IUPAC name of bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid (CID 174050158) is bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid.
What is the SMILES notation for bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid?
The canonical SMILES for bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid is CC(O)CC(C)(C)OB(O)OC(C)(C)CC(C)O.
What is the InChIKey of bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid?
The InChIKey is JIPAPTMJEWZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BO5/c1-9(14)7-11(3,4)17-13(16)18-12(5,6)8-10(2)15/h9-10,14-16H,7-8H2,1-6H3.
What are the key properties of bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid?
bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid has a molecular weight of 262.15 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid is sourced from PubChem (CID 174050158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).