1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane

C21H42O4 — CID 141049093

IUPAC1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
SMILESCCCC(C)(C)OOC(OOC(C)(C)CCC)C1(C)CCCC(C)C1
InChIInChI=1S/C21H42O4/c1-9-13-19(4,5)24-22-18(23-25-20(6,7)14-10-2)21(8)15-11-12-17(3)16-21/h17-18H,9-16H2,1-8H3
InChIKeyMMDGPNALMYDZOH-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.58
Rot. Bonds11

About 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane

1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane (PubChem CID 141049093) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane.

Molecular Properties

Compound Name1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
PubChem CID141049093
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
SMILESCCCC(C)(C)OOC(OOC(C)(C)CCC)C1(C)CCCC(C)C1
InChIInChI=1S/C21H42O4/c1-9-13-19(4,5)24-22-18(23-25-20(6,7)14-10-2)21(8)15-11-12-17(3)16-21/h17-18H,9-16H2,1-8H3
InChIKeyMMDGPNALMYDZOH-UHFFFAOYSA-N
XLogP6.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[1-(1,2-dimethylcyclohexyl)propyl]-1,3-dimethylcyclohexane
CID 175121766
1,3-dimethyl-1-(2-methylpentan-2-yl)cyclopentane
CID 123191359
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
(3S)-1-ethyl-1,3-dimethylcyclohexane
CID 145106781
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
1-(1-ethoxy-3-methylcyclohexyl)-N,4,4-trimethylpentan-1-amine
CID 116768244
1-(1-ethoxy-3-methylcyclohexyl)-2,2-dimethylpropan-1-ol
CID 116755351
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
3-methyl-1-(propoxymethyl)cyclohexan-1-ol
CID 79567780
2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
CID 174385577
1,1-diethyl-3-methylcyclohexane
CID 19090157

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane?
The IUPAC name of 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane (CID 141049093) is 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane.
What is the SMILES notation for 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane?
The canonical SMILES for 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane is CCCC(C)(C)OOC(OOC(C)(C)CCC)C1(C)CCCC(C)C1.
What is the InChIKey of 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane?
The InChIKey is MMDGPNALMYDZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-9-13-19(4,5)24-22-18(23-25-20(6,7)14-10-2)21(8)15-11-12-17(3)16-21/h17-18H,9-16H2,1-8H3.
What are the key properties of 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane?
1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane has a molecular weight of 358.56 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane is sourced from PubChem (CID 141049093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).