[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid

C15H26BO5P — CID 53404092

IUPAC[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid
SMILESCC(C)(C)OP(=O)(Cc1ccc(B(O)O)cc1)OC(C)(C)C
InChIInChI=1S/C15H26BO5P/c1-14(2,3)20-22(19,21-15(4,5)6)11-12-7-9-13(10-8-12)16(17)18/h7-10,17-18H,11H2,1-6H3
InChIKeyVYKWKWCZPDBUTE-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.69
Rot. Bonds5

About [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid

[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid (PubChem CID 53404092) has the molecular formula C15H26BO5P and a molecular weight of 328.15 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid
PubChem CID53404092
Molecular FormulaC15H26BO5P
Molecular Weight328.15 g/mol
Exact Mass328.16
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid
SMILESCC(C)(C)OP(=O)(Cc1ccc(B(O)O)cc1)OC(C)(C)C
InChIInChI=1S/C15H26BO5P/c1-14(2,3)20-22(19,21-15(4,5)6)11-12-7-9-13(10-8-12)16(17)18/h7-10,17-18H,11H2,1-6H3
InChIKeyVYKWKWCZPDBUTE-UHFFFAOYSA-N
XLogP2.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid (CID 53404092) is [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid is CC(C)(C)OP(=O)(Cc1ccc(B(O)O)cc1)OC(C)(C)C.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid?
The InChIKey is VYKWKWCZPDBUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BO5P/c1-14(2,3)20-22(19,21-15(4,5)6)11-12-7-9-13(10-8-12)16(17)18/h7-10,17-18H,11H2,1-6H3.
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid?
[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid has a molecular weight of 328.15 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]boronic acid is sourced from PubChem (CID 53404092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).