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

C25H50O4 — CID 101294812

IUPAC2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)C(C)CC(C)CC1C
InChIInChI=1S/C25H50O4/c1-10-12-14-16-23(6,7)26-28-25(21(4)18-20(3)19-22(25)5)29-27-24(8,9)17-15-13-11-2/h20-22H,10-19H2,1-9H3
InChIKeyDUALWGWNNRTEHM-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.00
Rot. Bonds14

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

2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (PubChem CID 101294812) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
PubChem CID101294812
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)C(C)CC(C)CC1C
InChIInChI=1S/C25H50O4/c1-10-12-14-16-23(6,7)26-28-25(21(4)18-20(3)19-22(25)5)29-27-24(8,9)17-15-13-11-2/h20-22H,10-19H2,1-9H3
InChIKeyDUALWGWNNRTEHM-UHFFFAOYSA-N
XLogP8.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylhexan-2-ylperoxy)cyclohexane
CID 101294728
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
2-tert-butylperoxy-2-methylheptane
CID 21475586
2-methoxyperoxy-2-methyldecane
CID 90108223
2-methoxyperoxy-2-methylnonane
CID 90108222
2-methylicosan-2-yloxysilane
CID 173002328
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
2-ethoxy-2-methylundecane
CID 150956805
2-hydroperoxy-2-methylnonane
CID 15188455
2-hydroperoxy-2-methyltridecane
CID 140639786
2-(cyclopropylmethylamino)-2-methylheptanenitrile
CID 80557594
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The IUPAC name of 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (CID 101294812) is 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The canonical SMILES for 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane is CCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)C(C)CC(C)CC1C.
What is the InChIKey of 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The InChIKey is DUALWGWNNRTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-12-14-16-23(6,7)26-28-25(21(4)18-20(3)19-22(25)5)29-27-24(8,9)17-15-13-11-2/h20-22H,10-19H2,1-9H3.
What are the key properties of 2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane has a molecular weight of 414.67 g/mol, XLogP of 8.00, 14 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-methylheptan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).