2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane

C25H50O4 — CID 101294864

IUPAC2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
SMILESCCCCC(C)(CC)OOC1(OOC(C)(CC)CCCC)CCC(C)C(C)C1C
InChIInChI=1S/C25H50O4/c1-10-14-17-23(8,12-3)26-28-25(19-16-20(5)21(6)22(25)7)29-27-24(9,13-4)18-15-11-2/h20-22H,10-19H2,1-9H3
InChIKeyWMDGVNXYACZPNE-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.00
Rot. Bonds14

About 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane

2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane (PubChem CID 101294864) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane.

Molecular Properties

Compound Name2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
PubChem CID101294864
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
SMILESCCCCC(C)(CC)OOC1(OOC(C)(CC)CCCC)CCC(C)C(C)C1C
InChIInChI=1S/C25H50O4/c1-10-14-17-23(8,12-3)26-28-25(19-16-20(5)21(6)22(25)7)29-27-24(9,13-4)18-15-11-2/h20-22H,10-19H2,1-9H3
InChIKeyWMDGVNXYACZPNE-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': '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

1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
2-butyl-1,1-bis(tert-butylperoxy)cyclohexane
CID 87794362
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294836
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
CID 101294728
3-methoxy-3-methyldodecane
CID 150409844
(3S)-3-(4-methyloctan-4-yloxy)oxolane
CID 154936656
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane?
The IUPAC name of 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane (CID 101294864) is 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane.
What is the SMILES notation for 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane?
The canonical SMILES for 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane is CCCCC(C)(CC)OOC1(OOC(C)(CC)CCCC)CCC(C)C(C)C1C.
What is the InChIKey of 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane?
The InChIKey is WMDGVNXYACZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-14-17-23(8,12-3)26-28-25(19-16-20(5)21(6)22(25)7)29-27-24(9,13-4)18-15-11-2/h20-22H,10-19H2,1-9H3.
What are the key properties of 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane?
2,3,4-trimethyl-1,1-bis(3-methylheptan-3-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 2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane is sourced from PubChem (CID 101294864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).