4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene

C23H24O6 — CID 89043876

IUPAC4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene
SMILESCc1cc(C(C)(c2ccc(OO)c(C)c2)c2ccc(OO)c(C)c2)ccc1OO
InChIInChI=1S/C23H24O6/c1-14-11-17(5-8-20(14)27-24)23(4,18-6-9-21(28-25)15(2)12-18)19-7-10-22(29-26)16(3)13-19/h5-13,24-26H,1-4H3
InChIKeyIONRCXGCOISVHF-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.52
Rot. Bonds6

About 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene

4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene (PubChem CID 89043876) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene
PubChem CID89043876
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene
SMILESCc1cc(C(C)(c2ccc(OO)c(C)c2)c2ccc(OO)c(C)c2)ccc1OO
InChIInChI=1S/C23H24O6/c1-14-11-17(5-8-20(14)27-24)23(4,18-6-9-21(28-25)15(2)12-18)19-7-10-22(29-26)16(3)13-19/h5-13,24-26H,1-4H3
InChIKeyIONRCXGCOISVHF-UHFFFAOYSA-N
XLogP5.52
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Bisphenol A
CID 6623
Magnolol
CID 72300
2,4-Di-tert-butylphenol
CID 7311
Bisphenol B
CID 66166
4-Cumylphenol
CID 11742
Honokiol
CID 72303
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Bisphenol C
CID 6620
2-tert-Butyl-4-methylphenol
CID 17004
1,1-Bis(4-hydroxyphenyl)cyclohexane
CID 232446
2,4-Di-tert-pentylphenol
CID 8455

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene?
The IUPAC name of 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene (CID 89043876) is 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene.
What is the SMILES notation for 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene?
The canonical SMILES for 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene is Cc1cc(C(C)(c2ccc(OO)c(C)c2)c2ccc(OO)c(C)c2)ccc1OO.
What is the InChIKey of 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene?
The InChIKey is IONRCXGCOISVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-14-11-17(5-8-20(14)27-24)23(4,18-6-9-21(28-25)15(2)12-18)19-7-10-22(29-26)16(3)13-19/h5-13,24-26H,1-4H3.
What are the key properties of 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene?
4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene has a molecular weight of 396.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene is sourced from PubChem (CID 89043876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).