2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane

C12H24O — CID 91269465

IUPAC2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane
SMILESCCC(C)C1OC1CC(C)(C)CC
InChIInChI=1S/C12H24O/c1-6-9(3)11-10(13-11)8-12(4,5)7-2/h9-11H,6-8H2,1-5H3
InChIKeyQXHFLARHSXABGN-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.63
Rot. Bonds5

About 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane

2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane (PubChem CID 91269465) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane.

Molecular Properties

Compound Name2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane
PubChem CID91269465
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane
SMILESCCC(C)C1OC1CC(C)(C)CC
InChIInChI=1S/C12H24O/c1-6-9(3)11-10(13-11)8-12(4,5)7-2/h9-11H,6-8H2,1-5H3
InChIKeyQXHFLARHSXABGN-UHFFFAOYSA-N
XLogP3.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-[(2S)-butan-2-yl]oxiran-2-yl]methanol
CID 11094654
2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane
CID 123952297
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(2R,3R,4S)-2-[(2S)-butan-2-yl]-3,4-dimethyloxolane
CID 130283506
(3R,4R,5S,6R)-2-butan-2-yl-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 137470121
(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
CID 171561778
(2R,3S)-2-[(2S)-butan-2-yl]-3-ethenyloxirane
CID 10558633
(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol
CID 87670552
3-(2,2-dimethylbutyl)-1-methylcyclopropene
CID 123546258
2-ethyl-3-propan-2-yloxirane
CID 22934413
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
CID 88956071
2-butan-2-yl-4,5-dimethyloxolan-3-amine
CID 59025329

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane?
The IUPAC name of 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane (CID 91269465) is 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane.
What is the SMILES notation for 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane?
The canonical SMILES for 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane is CCC(C)C1OC1CC(C)(C)CC.
What is the InChIKey of 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane?
The InChIKey is QXHFLARHSXABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-6-9(3)11-10(13-11)8-12(4,5)7-2/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane?
2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane has a molecular weight of 184.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane is sourced from PubChem (CID 91269465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).