1-hexylperoxyperoxy-3-methylbenzene

C13H20O4 — CID 175044288

IUPAC1-hexylperoxyperoxy-3-methylbenzene
SMILESCCCCCCOOOOc1cccc(C)c1
InChIInChI=1S/C13H20O4/c1-3-4-5-6-10-14-16-17-15-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3
InChIKeyCUHLIGCTEXRSDE-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.75
Rot. Bonds9

About 1-hexylperoxyperoxy-3-methylbenzene

1-hexylperoxyperoxy-3-methylbenzene (PubChem CID 175044288) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-hexylperoxyperoxy-3-methylbenzene.

Molecular Properties

Compound Name1-hexylperoxyperoxy-3-methylbenzene
PubChem CID175044288
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-hexylperoxyperoxy-3-methylbenzene
SMILESCCCCCCOOOOc1cccc(C)c1
InChIInChI=1S/C13H20O4/c1-3-4-5-6-10-14-16-17-15-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3
InChIKeyCUHLIGCTEXRSDE-UHFFFAOYSA-N
XLogP3.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
3-octylperoxyphenol
CID 174622967
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172

Frequently Asked Questions

What is the IUPAC name of 1-hexylperoxyperoxy-3-methylbenzene?
The IUPAC name of 1-hexylperoxyperoxy-3-methylbenzene (CID 175044288) is 1-hexylperoxyperoxy-3-methylbenzene.
What is the SMILES notation for 1-hexylperoxyperoxy-3-methylbenzene?
The canonical SMILES for 1-hexylperoxyperoxy-3-methylbenzene is CCCCCCOOOOc1cccc(C)c1.
What is the InChIKey of 1-hexylperoxyperoxy-3-methylbenzene?
The InChIKey is CUHLIGCTEXRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-10-14-16-17-15-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 1-hexylperoxyperoxy-3-methylbenzene?
1-hexylperoxyperoxy-3-methylbenzene has a molecular weight of 240.30 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylperoxyperoxy-3-methylbenzene is sourced from PubChem (CID 175044288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).