1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane

C21H38O2 — CID 59638890

IUPAC1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane
SMILESCC1CCC(COOC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H38O2/c1-16-3-7-18(8-4-16)15-22-23-21-13-11-20(12-14-21)19-9-5-17(2)6-10-19/h16-21H,3-15H2,1-2H3
InChIKeyMBCIFNOVIAOLRI-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.15
Rot. Bonds5

About 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane

1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane (PubChem CID 59638890) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane
PubChem CID59638890
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane
SMILESCC1CCC(COOC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H38O2/c1-16-3-7-18(8-4-16)15-22-23-21-13-11-20(12-14-21)19-9-5-17(2)6-10-19/h16-21H,3-15H2,1-2H3
InChIKeyMBCIFNOVIAOLRI-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.15
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-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886280
1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 59498857
ethylperoxycyclopropane
CID 142258927
1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
CID 59982562
1-methyl-4-[(4-propoxycyclohexyl)oxymethyl]cyclohexane
CID 137428589
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
[4-(4-methylcyclohexyl)cyclohexyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane;1-methyl-4-[4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane;molecular hydrogen
CID 159848305

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane?
The IUPAC name of 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane (CID 59638890) is 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane is CC1CCC(COOC2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane?
The InChIKey is MBCIFNOVIAOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-16-3-7-18(8-4-16)15-22-23-21-13-11-20(12-14-21)19-9-5-17(2)6-10-19/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane?
1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane has a molecular weight of 322.53 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]cyclohexane is sourced from PubChem (CID 59638890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).