3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane

C20H42O2 — CID 175062921

IUPAC3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
SMILESCCCCCC(OOC(CCCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O2/c1-9-11-13-15-17(19(3,4)5)21-22-18(20(6,7)8)16-14-12-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOLZRLLPRFBAYCK-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.92
Rot. Bonds11

About 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane

3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane (PubChem CID 175062921) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane.

Molecular Properties

Compound Name3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
PubChem CID175062921
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
SMILESCCCCCC(OOC(CCCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O2/c1-9-11-13-15-17(19(3,4)5)21-22-18(20(6,7)8)16-14-12-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOLZRLLPRFBAYCK-UHFFFAOYSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2-dimethylpropoxy)-2,2-dimethyldecane
CID 141041946
2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane
CID 150462473
3-butan-2-yloxy-2,2-dimethylundecane
CID 150049525
6-tert-butylundecane
CID 90714582
9-tert-butylhenicosane
CID 150708915
(3-methoxy-2-methylnonadecan-2-yl)silane
CID 173128968
9,13-dimethoxy-10,10,12,12-tetramethylhenicosane
CID 152569510
(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
3-methoxy-2-methylheptadecan-2-amine;hydrochloride
CID 173397461
2,2-dimethyl-3-pentoxypentane
CID 23119504
2,2,3-trimethylundecane
CID 21285055
(3S)-2,2-dimethyloctan-3-amine
CID 93237613

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane?
The IUPAC name of 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane (CID 175062921) is 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane.
What is the SMILES notation for 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane?
The canonical SMILES for 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane is CCCCCC(OOC(CCCCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane?
The InChIKey is OLZRLLPRFBAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-9-11-13-15-17(19(3,4)5)21-22-18(20(6,7)8)16-14-12-10-2/h17-18H,9-16H2,1-8H3.
What are the key properties of 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane?
3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane has a molecular weight of 314.55 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane is sourced from PubChem (CID 175062921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).