1,3,5-tricyclohexyl-2-methylperoxybenzene

C25H38O2 — CID 145144196

IUPAC1,3,5-tricyclohexyl-2-methylperoxybenzene
SMILESCOOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H38O2/c1-26-27-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3
InChIKeyXCTYGTQMOQJMHD-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.77
Rot. Bonds5

About 1,3,5-tricyclohexyl-2-methylperoxybenzene

1,3,5-tricyclohexyl-2-methylperoxybenzene (PubChem CID 145144196) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2-methylperoxybenzene.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2-methylperoxybenzene
PubChem CID145144196
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name1,3,5-tricyclohexyl-2-methylperoxybenzene
SMILESCOOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H38O2/c1-26-27-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3
InChIKeyXCTYGTQMOQJMHD-UHFFFAOYSA-N
XLogP7.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.77
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

1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
CID 144725017
1,3,5-tricyclopentylbenzene
CID 611596
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
CID 91016004
CID 91016004
chloro-bis(2,4,6-tricyclohexylphenyl)phosphane
CID 102375057
2-amino-4,6-dicyclohexylphenol
CID 139812455
[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
CID 140868248
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene
CID 142309902
buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
CID 144554433
1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
CID 167045064

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2-methylperoxybenzene?
The IUPAC name of 1,3,5-tricyclohexyl-2-methylperoxybenzene (CID 145144196) is 1,3,5-tricyclohexyl-2-methylperoxybenzene.
What is the SMILES notation for 1,3,5-tricyclohexyl-2-methylperoxybenzene?
The canonical SMILES for 1,3,5-tricyclohexyl-2-methylperoxybenzene is COOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2-methylperoxybenzene?
The InChIKey is XCTYGTQMOQJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-26-27-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21H,2-16H2,1H3.
What are the key properties of 1,3,5-tricyclohexyl-2-methylperoxybenzene?
1,3,5-tricyclohexyl-2-methylperoxybenzene has a molecular weight of 370.58 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2-methylperoxybenzene is sourced from PubChem (CID 145144196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).