[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H21BO3 — CID 66632112

IUPAC[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/C1CC1
InChIInChI=1S/C11H21BO3/c1-10(2,13)11(3,4)15-12(14)8-7-9-5-6-9/h7-9,13-14H,5-6H2,1-4H3/b8-7+
InChIKeyKBCUHPYDOFPRBE-BQYQJAHWSA-N
MW212.10 g/mol
LogP1.54
Rot. Bonds5

About [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 66632112) has the molecular formula C11H21BO3 and a molecular weight of 212.10 g/mol. Its IUPAC name is [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID66632112
Molecular FormulaC11H21BO3
Molecular Weight212.10 g/mol
Exact Mass212.16
IUPAC Name[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/C1CC1
InChIInChI=1S/C11H21BO3/c1-10(2,13)11(3,4)15-12(14)8-7-9-5-6-9/h7-9,13-14H,5-6H2,1-4H3/b8-7+
InChIKeyKBCUHPYDOFPRBE-BQYQJAHWSA-N
XLogP1.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 66632112) is [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)/C=C/C1CC1.
What is the InChIKey of [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is KBCUHPYDOFPRBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H21BO3/c1-10(2,13)11(3,4)15-12(14)8-7-9-5-6-9/h7-9,13-14H,5-6H2,1-4H3/b8-7+.
What are the key properties of [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 212.10 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyclopropylethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 66632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).