[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene

C18H28O2 — CID 58031035

IUPAC[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene
SMILESCCC(C)C(OOCC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-15(2)18(17-12-8-5-9-13-17)20-19-14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,18H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyTXLXTYIGVKDLJG-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.30
Rot. Bonds7

About [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene

[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene (PubChem CID 58031035) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene.

Molecular Properties

Compound Name[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene
PubChem CID58031035
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene
SMILESCCC(C)C(OOCC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-15(2)18(17-12-8-5-9-13-17)20-19-14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,18H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyTXLXTYIGVKDLJG-UHFFFAOYSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.30
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

cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383
1-(cyclopentylmethoxy)ethylbenzene
CID 90167891
2-(cyclohexylmethoxy)-N-ethyl-1-phenylpropan-1-amine
CID 62383534
2-(cyclohexylmethoxy)-1-phenylbutan-1-ol
CID 62383401
1-cyclohexyl-4-methyl-3-phenylhexan-2-one
CID 114967641
2-(cyclohexylmethoxy)-1-phenylpropan-1-ol
CID 62383236
N-(cyclohexylmethyl)-2-ethyl-1-phenylbutan-1-amine
CID 43734674
(1-cyclohexyl-3-methyl-2-phenylpentyl)hydrazine
CID 105282072
1-(4-bromophenyl)-1-(cyclohexylmethoxy)butan-2-amine
CID 63460497
N-[2-(cyclohexylmethoxy)propyl]aniline
CID 62584399
1-(4-bromophenyl)-1-(cyclohexylmethoxy)propan-2-amine
CID 62382192
N-cyclopentyloxy-1-phenylpropan-1-amine
CID 83228943

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene?
The IUPAC name of [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene (CID 58031035) is [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene.
What is the SMILES notation for [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene?
The canonical SMILES for [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene is CCC(C)C(OOCC1CCCCC1)c1ccccc1.
What is the InChIKey of [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene?
The InChIKey is TXLXTYIGVKDLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-15(2)18(17-12-8-5-9-13-17)20-19-14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,18H,3-4,6-7,10-11,14H2,1-2H3.
What are the key properties of [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene?
[1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene has a molecular weight of 276.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylperoxy)-2-methylbutyl]benzene is sourced from PubChem (CID 58031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).