2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane

C23H46O4 — CID 101294728

IUPAC2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
SMILESCCCCC(C)(C)OOC1(OOC(C)(C)CCCC)C(C)CC(C)CC1C
InChIInChI=1S/C23H46O4/c1-10-12-14-21(6,7)24-26-23(19(4)16-18(3)17-20(23)5)27-25-22(8,9)15-13-11-2/h18-20H,10-17H2,1-9H3
InChIKeyNNPQGANBCYBUGC-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.22
Rot. Bonds12

About 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane

2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane (PubChem CID 101294728) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
PubChem CID101294728
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
SMILESCCCCC(C)(C)OOC1(OOC(C)(C)CCCC)C(C)CC(C)CC1C
InChIInChI=1S/C23H46O4/c1-10-12-14-21(6,7)24-26-23(19(4)16-18(3)17-20(23)5)27-25-22(8,9)15-13-11-2/h18-20H,10-17H2,1-9H3
InChIKeyNNPQGANBCYBUGC-UHFFFAOYSA-N
XLogP7.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.22
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

2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294812
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2-tert-butylperoxy-2-methylheptane
CID 21475586
2-methyl-2-propoxyhexane
CID 91043348
1,3-dimethylcyclobutane;1-(2,2-dimethylhexyl)-4-methylcyclohexane;ethane;propane
CID 156867951
4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one
CID 141060815
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2-methoxyperoxy-2-methylnonane
CID 90108222
2-methoxyperoxy-2-methyldecane
CID 90108223
2-ethoxyhexan-2-ylsilane
CID 150368773
2-methylhexan-2-ylperoxybenzene
CID 151514509

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane?
The IUPAC name of 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane (CID 101294728) is 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane?
The canonical SMILES for 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane is CCCCC(C)(C)OOC1(OOC(C)(C)CCCC)C(C)CC(C)CC1C.
What is the InChIKey of 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane?
The InChIKey is NNPQGANBCYBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-10-12-14-21(6,7)24-26-23(19(4)16-18(3)17-20(23)5)27-25-22(8,9)15-13-11-2/h18-20H,10-17H2,1-9H3.
What are the key properties of 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane?
2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).