(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate

C13H24O5 — CID 123696213

IUPAC(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
SMILESCCC(O)C(C)(C)OC(=O)C1(CC(C)(C)C)OO1
InChIInChI=1S/C13H24O5/c1-7-9(14)12(5,6)16-10(15)13(17-18-13)8-11(2,3)4/h9,14H,7-8H2,1-6H3
InChIKeyYANHKKOFDJOUEW-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.17
Rot. Bonds5

About (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate

(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate (PubChem CID 123696213) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
PubChem CID123696213
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
SMILESCCC(O)C(C)(C)OC(=O)C1(CC(C)(C)C)OO1
InChIInChI=1S/C13H24O5/c1-7-9(14)12(5,6)16-10(15)13(17-18-13)8-11(2,3)4/h9,14H,7-8H2,1-6H3
InChIKeyYANHKKOFDJOUEW-UHFFFAOYSA-N
XLogP2.17
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
CID 54147487
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
[(3R)-2,3-dimethylpentan-2-yl] 1-tert-butylcyclopropane-1-carboxylate
CID 140896697
2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate
CID 54348086
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182
3,4,4,6,6,7-hexahydroxynonan-5-one
CID 155126686
(8R)-8-hydroxy-3,4,7,7-tetramethyldecane-2,5,6-trione
CID 123886978
2,3-dimethylbutan-2-yl 2-ethyl-4,4-dimethylpentanoate
CID 123149081
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
2-methyl-2-phenoxypentan-3-ol
CID 54041367
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
CID 10944663

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The IUPAC name of (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate (CID 123696213) is (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate.
What is the SMILES notation for (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The canonical SMILES for (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate is CCC(O)C(C)(C)OC(=O)C1(CC(C)(C)C)OO1.
What is the InChIKey of (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The InChIKey is YANHKKOFDJOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-7-9(14)12(5,6)16-10(15)13(17-18-13)8-11(2,3)4/h9,14H,7-8H2,1-6H3.
What are the key properties of (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
(3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpentan-2-yl) 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate is sourced from PubChem (CID 123696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).