1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene

C24H36O4 — CID 88802356

IUPAC1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
SMILESCC(C)c1cccc(OO)c1C(C)C.Cc1c(COO)ccc(C(C)C)c1C
InChIInChI=1S/2C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4;1-8(2)10-6-5-7-11(14-13)12(10)9(3)4/h5-6,8,13H,7H2,1-4H3;5-9,13H,1-4H3
InChIKeyPEAZILHSDUBCRG-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.20
Rot. Bonds6

About 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene

1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene (PubChem CID 88802356) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
PubChem CID88802356
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
SMILESCC(C)c1cccc(OO)c1C(C)C.Cc1c(COO)ccc(C(C)C)c1C
InChIInChI=1S/2C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4;1-8(2)10-6-5-7-11(14-13)12(10)9(3)4/h5-6,8,13H,7H2,1-4H3;5-9,13H,1-4H3
InChIKeyPEAZILHSDUBCRG-UHFFFAOYSA-N
XLogP7.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.20
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

1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
CID 88802357
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
CID 87880961
1-[2,3-di(propan-2-yl)phenyl]peroxyperoxy-2,3-di(propan-2-yl)benzene
CID 141059308
1-ethyl-2,3-dimethyl-4-propan-2-ylbenzene
CID 145053588
1-chloro-3-hydroperoxy-2-propan-2-ylbenzene
CID 167440370
1-phosphorosooxy-2,3-di(propan-2-yl)benzene
CID 141326845
1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
CID 141095074
3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid
CID 57261152
chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674
1-hydroperoxy-3-phenyl-2-propan-2-ylbenzene
CID 139700110
1,2-di(propan-2-yl)-3-propylbenzene;hydrogen peroxide
CID 172751409
1-[[3,4-di(propan-2-yl)-2-propan-2-yloxyphenyl]methoxymethyl]-3,4-di(propan-2-yl)-2-propan-2-yloxybenzene
CID 174371196

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The IUPAC name of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene (CID 88802356) is 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene is CC(C)c1cccc(OO)c1C(C)C.Cc1c(COO)ccc(C(C)C)c1C.
What is the InChIKey of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The InChIKey is PEAZILHSDUBCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4;1-8(2)10-6-5-7-11(14-13)12(10)9(3)4/h5-6,8,13H,7H2,1-4H3;5-9,13H,1-4H3.
What are the key properties of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene has a molecular weight of 388.55 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene is sourced from PubChem (CID 88802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).