[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid

C19H24B2O5 — CID 175038818

IUPAC[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid
SMILESCC(C)c1ccc(B(O)OC(=O)OB(O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H24B2O5/c1-13(2)15-5-9-17(10-6-15)20(23)25-19(22)26-21(24)18-11-7-16(8-12-18)14(3)4/h5-14,23-24H,1-4H3
InChIKeyGHUQYRZYDGKLTF-UHFFFAOYSA-N
MW354.02 g/mol
LogP2.16
Rot. Bonds6

About [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid

[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid (PubChem CID 175038818) has the molecular formula C19H24B2O5 and a molecular weight of 354.02 g/mol. Its IUPAC name is [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid.

Molecular Properties

Compound Name[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid
PubChem CID175038818
Molecular FormulaC19H24B2O5
Molecular Weight354.02 g/mol
Exact Mass354.18
IUPAC Name[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid
SMILESCC(C)c1ccc(B(O)OC(=O)OB(O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H24B2O5/c1-13(2)15-5-9-17(10-6-15)20(23)25-19(22)26-21(24)18-11-7-16(8-12-18)14(3)4/h5-14,23-24H,1-4H3
InChIKeyGHUQYRZYDGKLTF-UHFFFAOYSA-N
XLogP2.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid?
The IUPAC name of [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid (CID 175038818) is [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid.
What is the SMILES notation for [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid?
The canonical SMILES for [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid is CC(C)c1ccc(B(O)OC(=O)OB(O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid?
The InChIKey is GHUQYRZYDGKLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24B2O5/c1-13(2)15-5-9-17(10-6-15)20(23)25-19(22)26-21(24)18-11-7-16(8-12-18)14(3)4/h5-14,23-24H,1-4H3.
What are the key properties of [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid?
[hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid has a molecular weight of 354.02 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(4-propan-2-ylphenyl)boranyl]oxycarbonyloxy-(4-propan-2-ylphenyl)borinic acid is sourced from PubChem (CID 175038818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).