(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite

C21H29O5P — CID 22408789

IUPAC(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite
SMILESCC(C)(C)OOC(C)(C)CCOP(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H29O5P/c1-20(2,3)25-26-21(4,5)16-17-22-27(23-18-12-8-6-9-13-18)24-19-14-10-7-11-15-19/h6-15H,16-17H2,1-5H3
InChIKeyCWXPFXKGRLHAOA-UHFFFAOYSA-N
MW392.43 g/mol
LogP6.30
Rot. Bonds10

About (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite

(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite (PubChem CID 22408789) has the molecular formula C21H29O5P and a molecular weight of 392.43 g/mol. Its IUPAC name is (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite.

Molecular Properties

Compound Name(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite
PubChem CID22408789
Molecular FormulaC21H29O5P
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite
SMILESCC(C)(C)OOC(C)(C)CCOP(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H29O5P/c1-20(2,3)25-26-21(4,5)16-17-22-27(23-18-12-8-6-9-13-18)24-19-14-10-7-11-15-19/h6-15H,16-17H2,1-5H3
InChIKeyCWXPFXKGRLHAOA-UHFFFAOYSA-N
XLogP6.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diphenoxyphosphanyloxymethyl diphenyl phosphite
CID 171611986
3-[3-[3-[3-[3-[3-[3-[3-[3-[4-[2-[3-[3-(3-diphenoxyphosphanyloxypropoxy)propoxy]propoxy]ethoxy]butoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl diphenyl phosphite
CID 102006079
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
tri(113C)cyclohexatrienyl phosphite
CID 101432390
triphenyl phosphite
CID 7540
diphenyl 11-undecoxyundecyl phosphite
CID 101311931
diphenyl 13-tridecoxytridecyl phosphite
CID 101311954
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
2-methylpentan-2-ylperoxybenzene
CID 22765784
ethane;methyl diphenyl phosphite
CID 161074644
tert-butyl-(4-tert-butylperoxy-4-methyl-2-phenoxypentan-2-yl)diazene
CID 21429792

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite?
The IUPAC name of (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite (CID 22408789) is (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite.
What is the SMILES notation for (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite?
The canonical SMILES for (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite is CC(C)(C)OOC(C)(C)CCOP(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite?
The InChIKey is CWXPFXKGRLHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O5P/c1-20(2,3)25-26-21(4,5)16-17-22-27(23-18-12-8-6-9-13-18)24-19-14-10-7-11-15-19/h6-15H,16-17H2,1-5H3.
What are the key properties of (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite?
(3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite has a molecular weight of 392.43 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylperoxy-3-methylbutyl) diphenyl phosphite is sourced from PubChem (CID 22408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).