(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C14H23BO3 — CID 56844749

IUPAC(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1C
InChIInChI=1S/C14H23BO3/c1-10-7-8-12(9-11(10)2)15(17)18-14(5,6)13(3,4)16/h7-9,16-17H,1-6H3
InChIKeyVXOWUGRMNMSYDU-UHFFFAOYSA-N
MW250.15 g/mol
LogP1.56
Rot. Bonds4

About (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844749) has the molecular formula C14H23BO3 and a molecular weight of 250.15 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844749
Molecular FormulaC14H23BO3
Molecular Weight250.15 g/mol
Exact Mass250.17
IUPAC Name(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1C
InChIInChI=1S/C14H23BO3/c1-10-7-8-12(9-11(10)2)15(17)18-14(5,6)13(3,4)16/h7-9,16-17H,1-6H3
InChIKeyVXOWUGRMNMSYDU-UHFFFAOYSA-N
XLogP1.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 51.56
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 (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844749) is (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is VXOWUGRMNMSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO3/c1-10-7-8-12(9-11(10)2)15(17)18-14(5,6)13(3,4)16/h7-9,16-17H,1-6H3.
What are the key properties of (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 250.15 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).