(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H27BO3 — CID 68674197

IUPAC(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(C)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C16H27BO3/c1-14(2,3)12-9-8-10-13(11-12)17(19)20-16(6,7)15(4,5)18/h8-11,18-19H,1-7H3
InChIKeyHOFATKWQHVORRP-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.24
Rot. Bonds4

About (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 68674197) has the molecular formula C16H27BO3 and a molecular weight of 278.20 g/mol. Its IUPAC name is (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID68674197
Molecular FormulaC16H27BO3
Molecular Weight278.20 g/mol
Exact Mass278.21
IUPAC Name(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(C)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C16H27BO3/c1-14(2,3)12-9-8-10-13(11-12)17(19)20-16(6,7)15(4,5)18/h8-11,18-19H,1-7H3
InChIKeyHOFATKWQHVORRP-UHFFFAOYSA-N
XLogP2.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.24
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-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 68674197) is (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(C)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is HOFATKWQHVORRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO3/c1-14(2,3)12-9-8-10-13(11-12)17(19)20-16(6,7)15(4,5)18/h8-11,18-19H,1-7H3.
What are the key properties of (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 278.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 68674197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).