2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane

C24H50O4 — CID 88805680

IUPAC2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane
SMILESCCCCCC(CC)OOC(C)(C)CCC(C)(C)OOC(CC)CCCCC
InChIInChI=1S/C24H50O4/c1-9-13-15-17-21(11-3)25-27-23(5,6)19-20-24(7,8)28-26-22(12-4)18-16-14-10-2/h21-22H,9-20H2,1-8H3
InChIKeyDHWWXZGWYVWHTH-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.94
Rot. Bonds19

About 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane

2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane (PubChem CID 88805680) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane.

Molecular Properties

Compound Name2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane
PubChem CID88805680
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane
SMILESCCCCCC(CC)OOC(C)(C)CCC(C)(C)OOC(CC)CCCCC
InChIInChI=1S/C24H50O4/c1-9-13-15-17-21(11-3)25-27-23(5,6)19-20-24(7,8)28-26-22(12-4)18-16-14-10-2/h21-22H,9-20H2,1-8H3
InChIKeyDHWWXZGWYVWHTH-UHFFFAOYSA-N
XLogP7.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
3-hydroperoxyperoxytetradecane
CID 140639805
3-ethoxyperoxypentadecane
CID 90109501
3-hydroperoxyoctane
CID 22268892
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
3-ethylperoxyperoxytridecane
CID 90108380
19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
di(tricosan-3-yloxy)silane
CID 173236024
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
sodium octan-3-yloxymethanedithioate
CID 141427428

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane?
The IUPAC name of 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane (CID 88805680) is 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane.
What is the SMILES notation for 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane?
The canonical SMILES for 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane is CCCCCC(CC)OOC(C)(C)CCC(C)(C)OOC(CC)CCCCC.
What is the InChIKey of 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane?
The InChIKey is DHWWXZGWYVWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O4/c1-9-13-15-17-21(11-3)25-27-23(5,6)19-20-24(7,8)28-26-22(12-4)18-16-14-10-2/h21-22H,9-20H2,1-8H3.
What are the key properties of 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane?
2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane has a molecular weight of 402.66 g/mol, XLogP of 7.94, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane is sourced from PubChem (CID 88805680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).