1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene

C17H28O2 — CID 101301233

IUPAC1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene
SMILESCCCC(C)(OOc1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C17H28O2/c1-7-12-17(6,14(4)5)19-18-16-10-8-15(9-11-16)13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyNIJOYYJNQXIDNC-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.34
Rot. Bonds7

About 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene

1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene (PubChem CID 101301233) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene
PubChem CID101301233
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene
SMILESCCCC(C)(OOc1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C17H28O2/c1-7-12-17(6,14(4)5)19-18-16-10-8-15(9-11-16)13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyNIJOYYJNQXIDNC-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylheptan-4-ylperoxy)-4-propan-2-ylbenzene
CID 101301230
1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene
CID 101301269
1-tert-butylperoxy-4-propan-2-ylbenzene
CID 20523322
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
2-methyl-2-(methylamino)-4-(4-propan-2-ylphenoxy)butan-1-ol
CID 64803067
3-methoxy-2-(4-propan-2-ylphenoxy)propan-1-amine
CID 103228142
2-(4-propan-2-ylphenoxy)propane-2-thiol
CID 137410677
1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene
CID 129166789
1-propan-2-yl-4-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]benzene
CID 176559998
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
2-amino-2-methyl-6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 64804948
ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
CID 142270004

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene (CID 101301233) is 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene is CCCC(C)(OOc1ccc(C(C)C)cc1)C(C)C.
What is the InChIKey of 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene?
The InChIKey is NIJOYYJNQXIDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-12-17(6,14(4)5)19-18-16-10-8-15(9-11-16)13(2)3/h8-11,13-14H,7,12H2,1-6H3.
What are the key properties of 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene?
1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene has a molecular weight of 264.41 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene is sourced from PubChem (CID 101301233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).