1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid

C28H51B3O6 — CID 160945284

IUPAC1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid
SMILESCC(C)CCB(O)O.CCC(C)C.CCC(C)C.OB(O)c1ccccc1.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.C6H7BO2.C5H13BO2.2C5H12/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6(7)8;2*1-4-5(2)3/h1-4,9H,5H2;1-5,8-9H;5,7-8H,3-4H2,1-2H3;2*5H,4H2,1-3H3
InChIKeySVALKQIGDHETRZ-UHFFFAOYSA-N
MW516.15 g/mol
LogP3.88
Rot. Bonds6

About 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid

1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid (PubChem CID 160945284) has the molecular formula C28H51B3O6 and a molecular weight of 516.15 g/mol. Its IUPAC name is 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid.

Molecular Properties

Compound Name1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid
PubChem CID160945284
Molecular FormulaC28H51B3O6
Molecular Weight516.15 g/mol
Exact Mass516.40
IUPAC Name1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid
SMILESCC(C)CCB(O)O.CCC(C)C.CCC(C)C.OB(O)c1ccccc1.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.C6H7BO2.C5H13BO2.2C5H12/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6(7)8;2*1-4-5(2)3/h1-4,9H,5H2;1-5,8-9H;5,7-8H,3-4H2,1-2H3;2*5H,4H2,1-3H3
InChIKeySVALKQIGDHETRZ-UHFFFAOYSA-N
XLogP3.88
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.15
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
phenyl(propyl)borinic acid
CID 58414002
diphenylborinic acid;ethane;phenylboronic acid
CID 158022029
phenylboronic acid;propan-2-one
CID 175374589
phenyl(propan-2-yl)borinic acid
CID 89097943
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
1-(3-methylbutyl)-2,3-dihydroindole
CID 143815180
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid?
The IUPAC name of 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid (CID 160945284) is 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid.
What is the SMILES notation for 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid?
The canonical SMILES for 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid is CC(C)CCB(O)O.CCC(C)C.CCC(C)C.OB(O)c1ccccc1.OB1OCc2ccccc21.
What is the InChIKey of 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid?
The InChIKey is SVALKQIGDHETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO2.C6H7BO2.C5H13BO2.2C5H12/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6(7)8;2*1-4-5(2)3/h1-4,9H,5H2;1-5,8-9H;5,7-8H,3-4H2,1-2H3;2*5H,4H2,1-3H3.
What are the key properties of 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid?
1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid has a molecular weight of 516.15 g/mol, XLogP of 3.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid is sourced from PubChem (CID 160945284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).