phosphono 4-tert-butylbenzenecarboperoxoate

C11H15O6P — CID 162716702

IUPACphosphono 4-tert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOP(=O)(O)O)cc1
InChIInChI=1S/C11H15O6P/c1-11(2,3)9-6-4-8(5-7-9)10(12)16-17-18(13,14)15/h4-7H,1-3H3,(H2,13,14,15)
InChIKeyPGBYTDQRJNUXOG-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.17
Rot. Bonds3

About phosphono 4-tert-butylbenzenecarboperoxoate

phosphono 4-tert-butylbenzenecarboperoxoate (PubChem CID 162716702) has the molecular formula C11H15O6P and a molecular weight of 274.21 g/mol. Its IUPAC name is phosphono 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Namephosphono 4-tert-butylbenzenecarboperoxoate
PubChem CID162716702
Molecular FormulaC11H15O6P
Molecular Weight274.21 g/mol
Exact Mass274.06
IUPAC Namephosphono 4-tert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOP(=O)(O)O)cc1
InChIInChI=1S/C11H15O6P/c1-11(2,3)9-6-4-8(5-7-9)10(12)16-17-18(13,14)15/h4-7H,1-3H3,(H2,13,14,15)
InChIKeyPGBYTDQRJNUXOG-UHFFFAOYSA-N
XLogP2.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
phenyl 4-tert-butylbenzoate
CID 733785
alumane;carboxy 4-tert-butylbenzoate
CID 174594858
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
diphenylphosphoryl 4-tert-butylbenzoate
CID 150039694
amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
CID 163742908
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299

Frequently Asked Questions

What is the IUPAC name of phosphono 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of phosphono 4-tert-butylbenzenecarboperoxoate (CID 162716702) is phosphono 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for phosphono 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for phosphono 4-tert-butylbenzenecarboperoxoate is CC(C)(C)c1ccc(C(=O)OOP(=O)(O)O)cc1.
What is the InChIKey of phosphono 4-tert-butylbenzenecarboperoxoate?
The InChIKey is PGBYTDQRJNUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O6P/c1-11(2,3)9-6-4-8(5-7-9)10(12)16-17-18(13,14)15/h4-7H,1-3H3,(H2,13,14,15).
What are the key properties of phosphono 4-tert-butylbenzenecarboperoxoate?
phosphono 4-tert-butylbenzenecarboperoxoate has a molecular weight of 274.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 162716702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).