3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane

C24H50O4 — CID 139956870

IUPAC3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
SMILESCCCCCC(CC)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H50O4/c1-13-15-16-17-24(14-2,27-25-22(9,10)18-20(3,4)5)28-26-23(11,12)19-21(6,7)8/h13-19H2,1-12H3
InChIKeyFLCMICPHEABGCU-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.00
Rot. Bonds13

About 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane

3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane (PubChem CID 139956870) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane.

Molecular Properties

Compound Name3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
PubChem CID139956870
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
SMILESCCCCCC(CC)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H50O4/c1-13-15-16-17-24(14-2,27-25-22(9,10)18-20(3,4)5)28-26-23(11,12)19-21(6,7)8/h13-19H2,1-12H3
InChIKeyFLCMICPHEABGCU-UHFFFAOYSA-N
XLogP8.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
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'}

Analyze 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
2-tert-butylperoxy-2-methylheptane
CID 21475586
3,3-diethoxyoctane
CID 89440562
3,3-dimethoxynonane
CID 14785776
4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
CID 160538235
4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
CID 139956808
2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
CID 139956856
2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
CID 139945274
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
CID 150886508
4,4-bis(tert-butylperoxy)octane
CID 139956822
2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
CID 139956837

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane?
The IUPAC name of 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane (CID 139956870) is 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane.
What is the SMILES notation for 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane?
The canonical SMILES for 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane is CCCCCC(CC)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane?
The InChIKey is FLCMICPHEABGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O4/c1-13-15-16-17-24(14-2,27-25-22(9,10)18-20(3,4)5)28-26-23(11,12)19-21(6,7)8/h13-19H2,1-12H3.
What are the key properties of 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane?
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane has a molecular weight of 402.66 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane is sourced from PubChem (CID 139956870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).