2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane

C22H46O4 — CID 139956856

IUPAC2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
SMILESCCC(OOC(C)(C)CC(C)(C)C)(OOC(C)(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C22H46O4/c1-14-22(17(2)3,25-23-20(10,11)15-18(4,5)6)26-24-21(12,13)16-19(7,8)9/h17H,14-16H2,1-13H3
InChIKeyNFBMYNFCQFNXRS-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.07
Rot. Bonds10

About 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane

2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane (PubChem CID 139956856) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
PubChem CID139956856
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
SMILESCCC(OOC(C)(C)CC(C)(C)C)(OOC(C)(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C22H46O4/c1-14-22(17(2)3,25-23-20(10,11)15-18(4,5)6)26-24-21(12,13)16-19(7,8)9/h17H,14-16H2,1-13H3
InChIKeyNFBMYNFCQFNXRS-UHFFFAOYSA-N
XLogP7.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane?
The IUPAC name of 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane (CID 139956856) is 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane.
What is the SMILES notation for 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane?
The canonical SMILES for 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane is CCC(OOC(C)(C)CC(C)(C)C)(OOC(C)(C)CC(C)(C)C)C(C)C.
What is the InChIKey of 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane?
The InChIKey is NFBMYNFCQFNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4/c1-14-22(17(2)3,25-23-20(10,11)15-18(4,5)6)26-24-21(12,13)16-19(7,8)9/h17H,14-16H2,1-13H3.
What are the key properties of 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane?
2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane has a molecular weight of 374.61 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane is sourced from PubChem (CID 139956856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).