2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane

C22H46O4 — CID 139945274

IUPAC2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OOC(C)(OOC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O4/c1-17(2,3)15-20(10,11)23-25-22(14,19(7,8)9)26-24-21(12,13)16-18(4,5)6/h15-16H2,1-14H3
InChIKeyLDBXWXRICJOSSA-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.07
Rot. Bonds8

About 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane

2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane (PubChem CID 139945274) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
PubChem CID139945274
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OOC(C)(OOC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O4/c1-17(2,3)15-20(10,11)23-25-22(14,19(7,8)9)26-24-21(12,13)16-18(4,5)6/h15-16H2,1-14H3
InChIKeyLDBXWXRICJOSSA-UHFFFAOYSA-N
XLogP7.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.07
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'}

Analyze 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane with MolForge

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Related Compounds

2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
CID 139956856
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870
2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
CID 154107476
2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
CID 161135597
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
CID 139970467
2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
CID 54405224
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
2,2,4-trimethyl-4-prop-2-enoxypentane
CID 118027020
2,2,4,4,6,6-hexamethylheptane-3,3-diol
CID 19375236

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane?
The IUPAC name of 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane (CID 139945274) is 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane.
What is the SMILES notation for 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane?
The canonical SMILES for 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane is CC(C)(C)CC(C)(C)OOC(C)(OOC(C)(C)CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane?
The InChIKey is LDBXWXRICJOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4/c1-17(2,3)15-20(10,11)23-25-22(14,19(7,8)9)26-24-21(12,13)16-18(4,5)6/h15-16H2,1-14H3.
What are the key properties of 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane?
2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane has a molecular weight of 374.61 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane is sourced from PubChem (CID 139945274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).