4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane

C21H44O4 — CID 139956808

IUPAC4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
SMILESCCCCCC(CCC)(OOC(C)(C)C(C)C)OOC(C)(C)C(C)C
InChIInChI=1S/C21H44O4/c1-11-13-14-16-21(15-12-2,24-22-19(7,8)17(3)4)25-23-20(9,10)18(5)6/h17-18H,11-16H2,1-10H3
InChIKeyWPSNZMJPYKJAEX-UHFFFAOYSA-N
MW360.58 g/mol
LogP6.83
Rot. Bonds14

About 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane

4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane (PubChem CID 139956808) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane.

Molecular Properties

Compound Name4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
PubChem CID139956808
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Name4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
SMILESCCCCCC(CCC)(OOC(C)(C)C(C)C)OOC(C)(C)C(C)C
InChIInChI=1S/C21H44O4/c1-11-13-14-16-21(15-12-2,24-22-19(7,8)17(3)4)25-23-20(9,10)18(5)6/h17-18H,11-16H2,1-10H3
InChIKeyWPSNZMJPYKJAEX-UHFFFAOYSA-N
XLogP6.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.83
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'}

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Related Compounds

4,4-bis(tert-butylperoxy)octane
CID 139956822
4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
CID 139956857
6-methyl-6-propan-2-ylundecane
CID 87930599
3-ethyl-2,3-dimethylnonane
CID 57490996
3-ethyl-2,3-dimethyldecane
CID 57491701
2,3,3-trimethyloctadecane
CID 90966938
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624
ethane;2,3,3-trimethyloctane
CID 142049944
4,4-dipentoxytridecane
CID 150402661
5,5-di(propan-2-yloxy)tetradecane
CID 150108162
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane?
The IUPAC name of 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane (CID 139956808) is 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane.
What is the SMILES notation for 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane?
The canonical SMILES for 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane is CCCCCC(CCC)(OOC(C)(C)C(C)C)OOC(C)(C)C(C)C.
What is the InChIKey of 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane?
The InChIKey is WPSNZMJPYKJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4/c1-11-13-14-16-21(15-12-2,24-22-19(7,8)17(3)4)25-23-20(9,10)18(5)6/h17-18H,11-16H2,1-10H3.
What are the key properties of 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane?
4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane has a molecular weight of 360.58 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane is sourced from PubChem (CID 139956808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).