(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid

C13H19BO4 — CID 123515064

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CC=CCC1=C=O
InChIInChI=1S/C13H19BO4/c1-12(2,16)13(3,4)18-14(17)11-8-6-5-7-10(11)9-15/h5-6,8,16-17H,7H2,1-4H3
InChIKeyCJZZSJUMDCBQBL-UHFFFAOYSA-N
MW250.10 g/mol
LogP1.22
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid (PubChem CID 123515064) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid
PubChem CID123515064
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CC=CCC1=C=O
InChIInChI=1S/C13H19BO4/c1-12(2,16)13(3,4)18-14(17)11-8-6-5-7-10(11)9-15/h5-6,8,16-17H,7H2,1-4H3
InChIKeyCJZZSJUMDCBQBL-UHFFFAOYSA-N
XLogP1.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid (CID 123515064) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid is CC(C)(O)C(C)(C)OB(O)C1=CC=CCC1=C=O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid?
The InChIKey is CJZZSJUMDCBQBL-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/h5-6,8,16-17H,7H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid has a molecular weight of 250.10 g/mol, XLogP of 1.22, 4 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-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]borinic acid is sourced from PubChem (CID 123515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).