3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane

C16H32O2 — CID 89049285

IUPAC3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane
SMILESCCCCC1(C(C)(CCCC)C(C)CCC)OO1
InChIInChI=1S/C16H32O2/c1-6-9-12-15(5,14(4)11-8-3)16(17-18-16)13-10-7-2/h14H,6-13H2,1-5H3
InChIKeyLQUOJEXNNWRACV-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.47
Rot. Bonds10

About 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane

3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane (PubChem CID 89049285) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane.

Molecular Properties

Compound Name3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane
PubChem CID89049285
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane
SMILESCCCCC1(C(C)(CCCC)C(C)CCC)OO1
InChIInChI=1S/C16H32O2/c1-6-9-12-15(5,14(4)11-8-3)16(17-18-16)13-10-7-2/h14H,6-13H2,1-5H3
InChIKeyLQUOJEXNNWRACV-UHFFFAOYSA-N
XLogP5.47
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.47
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

4,5-dimethyl-5-propylnonane;ethane
CID 144518109
4,5,5-trimethyldodecane
CID 123360574
4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid
CID 141061817
3-amino-3,4-dimethylheptan-1-ol
CID 154158859
5,5-dimethylnonane;5-methylnonane
CID 158755954
trichloro(2,3-dimethylhexan-2-yl)silane
CID 170850505
6-ethyl-2,6,7-trimethyldecane
CID 123269799
2,3-dimethylnonadecan-2-ylsilane
CID 175060938
2,3-dimethylhexan-2-yl-dimethoxy-pentylsilane
CID 139767626
2,3-dimethylhexan-2-ylphosphane;hydrobromide
CID 173157513
2,2-dimethylhexane
CID 169424592
5,5-dibutyl-6-propyltetradecane
CID 151501472

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane?
The IUPAC name of 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane (CID 89049285) is 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane.
What is the SMILES notation for 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane?
The canonical SMILES for 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane is CCCCC1(C(C)(CCCC)C(C)CCC)OO1.
What is the InChIKey of 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane?
The InChIKey is LQUOJEXNNWRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-9-12-15(5,14(4)11-8-3)16(17-18-16)13-10-7-2/h14H,6-13H2,1-5H3.
What are the key properties of 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane?
3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane has a molecular weight of 256.43 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(4,5-dimethylnonan-5-yl)dioxirane is sourced from PubChem (CID 89049285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).