3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane

C22H44O2 — CID 139830040

IUPAC3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane
SMILESCCCCC(C)(CCC(CCCC)(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H44O2/c1-10-12-14-21(9,19(3,4)5)16-17-22(15-13-11-2,18-23-24-18)20(6,7)8/h18H,10-17H2,1-9H3
InChIKeyVTWFRPWCGLISNO-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.52
Rot. Bonds10

About 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane

3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane (PubChem CID 139830040) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane.

Molecular Properties

Compound Name3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane
PubChem CID139830040
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane
SMILESCCCCC(C)(CCC(CCCC)(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H44O2/c1-10-12-14-21(9,19(3,4)5)16-17-22(15-13-11-2,18-23-24-18)20(6,7)8/h18H,10-17H2,1-9H3
InChIKeyVTWFRPWCGLISNO-UHFFFAOYSA-N
XLogP7.52
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 91013833
(5,6-dibutyl-6-methyldecan-5-yl)azanium hydroxide
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2,2-dimethylhexane
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3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane
CID 18949453
3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
CID 19914267
azane;2,2-dimethylhexane
CID 161105081
dibutyl-(4,4-dibutyloctyl)-selanylidene-λ5-phosphane
CID 151301893
4-ethyl-4,5,5-trimethylnonane
CID 57492041
5-methyl-5-(trimethoxymethyl)tridecane
CID 150316109
3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane
CID 141216735
2,2,3,3,4,4,5,5,6,6,7,7-dodecamethylundecane
CID 123662569

Frequently Asked Questions

What is the IUPAC name of 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane?
The IUPAC name of 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane (CID 139830040) is 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane.
What is the SMILES notation for 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane?
The canonical SMILES for 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane is CCCCC(C)(CCC(CCCC)(C1OO1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane?
The InChIKey is VTWFRPWCGLISNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-10-12-14-21(9,19(3,4)5)16-17-22(15-13-11-2,18-23-24-18)20(6,7)8/h18H,10-17H2,1-9H3.
What are the key properties of 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane?
3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane has a molecular weight of 340.59 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane is sourced from PubChem (CID 139830040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).