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

C21H30O4 — CID 87880961

IUPAC1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OO)cc1.CC(C)c1cccc(OO)c1C(C)C
InChIInChI=1S/C12H18O2.C9H12O2/c1-8(2)10-6-5-7-11(14-13)12(10)9(3)4;1-7(2)8-3-5-9(11-10)6-4-8/h5-9,13H,1-4H3;3-7,10H,1-2H3
InChIKeySEKXVASOWNFSPN-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.45
Rot. Bonds5

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

1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene (PubChem CID 87880961) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
PubChem CID87880961
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OO)cc1.CC(C)c1cccc(OO)c1C(C)C
InChIInChI=1S/C12H18O2.C9H12O2/c1-8(2)10-6-5-7-11(14-13)12(10)9(3)4;1-7(2)8-3-5-9(11-10)6-4-8/h5-9,13H,1-4H3;3-7,10H,1-2H3
InChIKeySEKXVASOWNFSPN-UHFFFAOYSA-N
XLogP6.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.45
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-chloro-3-hydroperoxy-2-propan-2-ylbenzene
CID 167440370
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
CID 88802356
1-[2,3-di(propan-2-yl)phenyl]peroxyperoxy-2,3-di(propan-2-yl)benzene
CID 141059308
2-methyl-3-(4-propan-2-ylphenoxy)phenol
CID 91567072
1-phosphorosooxy-2,3-di(propan-2-yl)benzene
CID 141326845
1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
CID 141095074
1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
CID 158244834
chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674
1-hydroperoxy-3-phenyl-2-propan-2-ylbenzene
CID 139700110
CID 87136222
CID 87136222
(1S)-1-[2-(4-propan-2-ylphenoxy)phenyl]propan-1-amine
CID 103959232
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene (CID 87880961) is 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene is CC(C)c1ccc(OO)cc1.CC(C)c1cccc(OO)c1C(C)C.
What is the InChIKey of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene?
The InChIKey is SEKXVASOWNFSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C9H12O2/c1-8(2)10-6-5-7-11(14-13)12(10)9(3)4;1-7(2)8-3-5-9(11-10)6-4-8/h5-9,13H,1-4H3;3-7,10H,1-2H3.
What are the key properties of 1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene?
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene has a molecular weight of 346.47 g/mol, XLogP of 6.45, 5 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-hydroperoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 87880961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).