2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate

C8H20O4 — CID 164973312

IUPAC2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate
SMILESCC(C)C.CC1(C)CO1.O.O=O
InChIInChI=1S/C4H8O.C4H10.O2.H2O/c1-4(2)3-5-4;1-4(2)3;1-2;/h3H2,1-2H3;4H,1-3H3;;1H2
InChIKeyMZIULJLDHHLUNM-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.70
Rot. Bonds

About 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate

2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate (PubChem CID 164973312) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate.

Molecular Properties

Compound Name2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate
PubChem CID164973312
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Name2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate
SMILESCC(C)C.CC1(C)CO1.O.O=O
InChIInChI=1S/C4H8O.C4H10.O2.H2O/c1-4(2)3-5-4;1-4(2)3;1-2;/h3H2,1-2H3;4H,1-3H3;;1H2
InChIKeyMZIULJLDHHLUNM-UHFFFAOYSA-N
XLogP1.70
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate?
The IUPAC name of 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate (CID 164973312) is 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate.
What is the SMILES notation for 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate?
The canonical SMILES for 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate is CC(C)C.CC1(C)CO1.O.O=O.
What is the InChIKey of 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate?
The InChIKey is MZIULJLDHHLUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C4H10.O2.H2O/c1-4(2)3-5-4;1-4(2)3;1-2;/h3H2,1-2H3;4H,1-3H3;;1H2.
What are the key properties of 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate?
2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate has a molecular weight of 180.24 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxirane;2-methylpropane;molecular oxygen;hydrate is sourced from PubChem (CID 164973312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).