1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane

C25H50O4 — CID 101294836

IUPAC1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1C
InChIInChI=1S/C25H50O4/c1-10-16-23(12-3,13-4)26-28-25(19-20(7)18-21(8)22(25)9)29-27-24(14-5,15-6)17-11-2/h20-22H,10-19H2,1-9H3
InChIKeyLCQXKWPGVCDAMH-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.00
Rot. Bonds14

About 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane

1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane (PubChem CID 101294836) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
PubChem CID101294836
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1C
InChIInChI=1S/C25H50O4/c1-10-16-23(12-3,13-4)26-28-25(19-20(7)18-21(8)22(25)9)29-27-24(14-5,15-6)17-11-2/h20-22H,10-19H2,1-9H3
InChIKeyLCQXKWPGVCDAMH-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-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294782
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
CID 101294864
1,1-diethyl-3,5-dimethylcyclohexane
CID 91010762
(2S,4R,6R)-6-tert-butyl-2-[(2R,4S,6S)-6-tert-butyl-2,4-dimethyloxan-2-yl]peroxy-2,4-dimethyloxane
CID 10904739
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
CID 101294728

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane (CID 101294836) is 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane is CCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1C.
What is the InChIKey of 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The InChIKey is LCQXKWPGVCDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-16-23(12-3,13-4)26-28-25(19-20(7)18-21(8)22(25)9)29-27-24(14-5,15-6)17-11-2/h20-22H,10-19H2,1-9H3.
What are the key properties of 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane 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 1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane is sourced from PubChem (CID 101294836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).