2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane

C15H30O — CID 123952297

IUPAC2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane
SMILESCCCC(C)(C)CC1OC1CC(C)(C)CC
InChIInChI=1S/C15H30O/c1-7-9-15(5,6)11-13-12(16-13)10-14(3,4)8-2/h12-13H,7-11H2,1-6H3
InChIKeyTWZOQBDRQPEDAT-UHFFFAOYSA-N
MW226.40 g/mol
LogP4.80
Rot. Bonds7

About 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane

2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane (PubChem CID 123952297) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane.

Molecular Properties

Compound Name2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane
PubChem CID123952297
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane
SMILESCCCC(C)(C)CC1OC1CC(C)(C)CC
InChIInChI=1S/C15H30O/c1-7-9-15(5,6)11-13-12(16-13)10-14(3,4)8-2/h12-13H,7-11H2,1-6H3
InChIKeyTWZOQBDRQPEDAT-UHFFFAOYSA-N
XLogP4.80
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane?
The IUPAC name of 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane (CID 123952297) is 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane.
What is the SMILES notation for 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane?
The canonical SMILES for 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane is CCCC(C)(C)CC1OC1CC(C)(C)CC.
What is the InChIKey of 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane?
The InChIKey is TWZOQBDRQPEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-7-9-15(5,6)11-13-12(16-13)10-14(3,4)8-2/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane?
2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane has a molecular weight of 226.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutyl)-3-(2,2-dimethylpentyl)oxirane is sourced from PubChem (CID 123952297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).