[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H22BClO3 — CID 87189288

IUPAC[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/CCCCl
InChIInChI=1S/C11H22BClO3/c1-10(2,14)11(3,4)16-12(15)8-6-5-7-9-13/h6,8,14-15H,5,7,9H2,1-4H3/b8-6+
InChIKeyBNWZEKUBHDQGTD-SOFGYWHQSA-N
MW248.56 g/mol
LogP2.15
Rot. Bonds7

About [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 87189288) has the molecular formula C11H22BClO3 and a molecular weight of 248.56 g/mol. Its IUPAC name is [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID87189288
Molecular FormulaC11H22BClO3
Molecular Weight248.56 g/mol
Exact Mass248.14
IUPAC Name[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)/C=C/CCCCl
InChIInChI=1S/C11H22BClO3/c1-10(2,14)11(3,4)16-12(15)8-6-5-7-9-13/h6,8,14-15H,5,7,9H2,1-4H3/b8-6+
InChIKeyBNWZEKUBHDQGTD-SOFGYWHQSA-N
XLogP2.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 87189288) is [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)/C=C/CCCCl.
What is the InChIKey of [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is BNWZEKUBHDQGTD-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H22BClO3/c1-10(2,14)11(3,4)16-12(15)8-6-5-7-9-13/h6,8,14-15H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 248.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 87189288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).