(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid

C15H25BO4 — CID 75492707

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
SMILESCOc1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1C
InChIInChI=1S/C15H25BO4/c1-10-11(2)13(19-7)9-8-12(10)16(18)20-15(5,6)14(3,4)17/h8-9,17-18H,1-7H3
InChIKeyQPDGHCNXUKBYCE-UHFFFAOYSA-N
MW280.17 g/mol
LogP1.57
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid (PubChem CID 75492707) has the molecular formula C15H25BO4 and a molecular weight of 280.17 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
PubChem CID75492707
Molecular FormulaC15H25BO4
Molecular Weight280.17 g/mol
Exact Mass280.18
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
SMILESCOc1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1C
InChIInChI=1S/C15H25BO4/c1-10-11(2)13(19-7)9-8-12(10)16(18)20-15(5,6)14(3,4)17/h8-9,17-18H,1-7H3
InChIKeyQPDGHCNXUKBYCE-UHFFFAOYSA-N
XLogP1.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844968
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid
CID 154810172
[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844707
3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
CID 56844728
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87381434
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid
CID 66730319
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid
CID 125121221
(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154810170
4-(4-methoxy-2,3-dimethylphenyl)-2-methylbutan-2-ol
CID 82473076

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid (CID 75492707) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid is COc1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1C.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid?
The InChIKey is QPDGHCNXUKBYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO4/c1-10-11(2)13(19-7)9-8-12(10)16(18)20-15(5,6)14(3,4)17/h8-9,17-18H,1-7H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid has a molecular weight of 280.17 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid is sourced from PubChem (CID 75492707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).