1,2,3,4-tetradodecyl-5-hydroperoxybenzene

C54H102O2 — CID 18694916

IUPAC1,2,3,4-tetradodecyl-5-hydroperoxybenzene
SMILESCCCCCCCCCCCCc1cc(OO)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C54H102O2/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(56-55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3
InChIKeyJZVLCQLCLQOKPJ-UHFFFAOYSA-N
MW783.41 g/mol
LogP19.39
Rot. Bonds45

About 1,2,3,4-tetradodecyl-5-hydroperoxybenzene

1,2,3,4-tetradodecyl-5-hydroperoxybenzene (PubChem CID 18694916) has the molecular formula C54H102O2 and a molecular weight of 783.41 g/mol. Its IUPAC name is 1,2,3,4-tetradodecyl-5-hydroperoxybenzene.

Molecular Properties

Compound Name1,2,3,4-tetradodecyl-5-hydroperoxybenzene
PubChem CID18694916
Molecular FormulaC54H102O2
Molecular Weight783.41 g/mol
Exact Mass782.79
IUPAC Name1,2,3,4-tetradodecyl-5-hydroperoxybenzene
SMILESCCCCCCCCCCCCc1cc(OO)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C54H102O2/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(56-55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3
InChIKeyJZVLCQLCLQOKPJ-UHFFFAOYSA-N
XLogP19.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 519.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
2,3,4,5-tetradodecylphenol
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1-iodyl-2,3,4,5-tetraoctylbenzene
CID 23357657
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
CID 172726216
1,2,3-trioctylnaphthalene
CID 20513034
1,2,3,4-tetrabutyl-5-methylbenzene
CID 54311592
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradodecyl-5-hydroperoxybenzene?
The IUPAC name of 1,2,3,4-tetradodecyl-5-hydroperoxybenzene (CID 18694916) is 1,2,3,4-tetradodecyl-5-hydroperoxybenzene.
What is the SMILES notation for 1,2,3,4-tetradodecyl-5-hydroperoxybenzene?
The canonical SMILES for 1,2,3,4-tetradodecyl-5-hydroperoxybenzene is CCCCCCCCCCCCc1cc(OO)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.
What is the InChIKey of 1,2,3,4-tetradodecyl-5-hydroperoxybenzene?
The InChIKey is JZVLCQLCLQOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102O2/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(56-55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3.
What are the key properties of 1,2,3,4-tetradodecyl-5-hydroperoxybenzene?
1,2,3,4-tetradodecyl-5-hydroperoxybenzene has a molecular weight of 783.41 g/mol, XLogP of 19.39, 45 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetradodecyl-5-hydroperoxybenzene is sourced from PubChem (CID 18694916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).