(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene

C17H29O5P — CID 154712033

IUPAC(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
SMILESCCOP(=O)(CC(C)(OOC(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C17H29O5P/c1-7-19-23(18,20-8-2)14-17(6,22-21-16(3,4)5)15-12-10-9-11-13-15/h9-13H,7-8,14H2,1-6H3
InChIKeyIKPFHDNVVCEHMG-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.91
Rot. Bonds9

About (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene

(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene (PubChem CID 154712033) has the molecular formula C17H29O5P and a molecular weight of 344.39 g/mol. Its IUPAC name is (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene.

Molecular Properties

Compound Name(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
PubChem CID154712033
Molecular FormulaC17H29O5P
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
SMILESCCOP(=O)(CC(C)(OOC(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C17H29O5P/c1-7-19-23(18,20-8-2)14-17(6,22-21-16(3,4)5)15-12-10-9-11-13-15/h9-13H,7-8,14H2,1-6H3
InChIKeyIKPFHDNVVCEHMG-UHFFFAOYSA-N
XLogP4.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.91
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

(2-tert-butylperoxy-4-methylpentan-2-yl)benzene
CID 54108901
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 171093081
2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
CID 171749540
2-[2-[2-[2-(2-phenylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylbenzene
CID 171749550
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
2-ethylperoxypropan-2-ylbenzene
CID 14923166
2-diethoxyphosphorylethylbenzene
CID 3448525
2-diethoxyphosphorylethylsulfinylbenzene
CID 12956686
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(3-tert-butylperoxy-2,3-dimethylbutan-2-yl)benzene
CID 23169940

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene?
The IUPAC name of (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene (CID 154712033) is (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene.
What is the SMILES notation for (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene?
The canonical SMILES for (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene is CCOP(=O)(CC(C)(OOC(C)(C)C)c1ccccc1)OCC.
What is the InChIKey of (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene?
The InChIKey is IKPFHDNVVCEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O5P/c1-7-19-23(18,20-8-2)14-17(6,22-21-16(3,4)5)15-12-10-9-11-13-15/h9-13H,7-8,14H2,1-6H3.
What are the key properties of (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene?
(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene has a molecular weight of 344.39 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene is sourced from PubChem (CID 154712033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).