1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene

C13H20O4 — CID 88693139

IUPAC1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene
SMILESCc1cc(C(C)(C)OO)cc(C(C)(C)OO)c1
InChIInChI=1S/C13H20O4/c1-9-6-10(12(2,3)16-14)8-11(7-9)13(4,5)17-15/h6-8,14-15H,1-5H3
InChIKeyAMGAEMKQECRQJX-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.44
Rot. Bonds4

About 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene

1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene (PubChem CID 88693139) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene.

Molecular Properties

Compound Name1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene
PubChem CID88693139
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene
SMILESCc1cc(C(C)(C)OO)cc(C(C)(C)OO)c1
InChIInChI=1S/C13H20O4/c1-9-6-10(12(2,3)16-14)8-11(7-9)13(4,5)17-15/h6-8,14-15H,1-5H3
InChIKeyAMGAEMKQECRQJX-UHFFFAOYSA-N
XLogP3.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.44
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'}

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Related Compounds

2-[3-(2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-ol
CID 59095256
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
3-(2-hydroperoxypropan-2-yl)phenol
CID 14576497
1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol
CID 107140313
1-ethyl-4-(2-hydroperoxypropan-2-yl)benzene
CID 22506294
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite
CID 158756966
1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene
CID 141239687
3-tert-butyl-5-methylbenzamide
CID 59479391
(3-tert-butyl-5-methylphenyl) N-methylcarbamate
CID 23274278
(2R)-2-amino-2-(3,5-dimethylphenyl)propan-1-ol
CID 130775708
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene?
The IUPAC name of 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene (CID 88693139) is 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene.
What is the SMILES notation for 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene?
The canonical SMILES for 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene is Cc1cc(C(C)(C)OO)cc(C(C)(C)OO)c1.
What is the InChIKey of 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene?
The InChIKey is AMGAEMKQECRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-6-10(12(2,3)16-14)8-11(7-9)13(4,5)17-15/h6-8,14-15H,1-5H3.
What are the key properties of 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene?
1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene has a molecular weight of 240.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroperoxypropan-2-yl)-5-methylbenzene is sourced from PubChem (CID 88693139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).