(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H19BO4 — CID 87381434

IUPAC(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccccc1C=O
InChIInChI=1S/C13H19BO4/c1-12(2,16)13(3,4)18-14(17)11-8-6-5-7-10(11)9-15/h5-9,16-17H,1-4H3
InChIKeyRCUSGQHUBWIWCZ-UHFFFAOYSA-N
MW250.10 g/mol
LogP0.75
Rot. Bonds5

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

(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 87381434) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID87381434
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccccc1C=O
InChIInChI=1S/C13H19BO4/c1-12(2,16)13(3,4)18-14(17)11-8-6-5-7-10(11)9-15/h5-9,16-17H,1-4H3
InChIKeyRCUSGQHUBWIWCZ-UHFFFAOYSA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 87381434) is (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccccc1C=O.
What is the InChIKey of (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is RCUSGQHUBWIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-12(2,16)13(3,4)18-14(17)11-8-6-5-7-10(11)9-15/h5-9,16-17H,1-4H3.
What are the key properties of (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 250.10 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 87381434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).