4-ethyl-3-methyloxet-2-one;2-ethyloxetane

C11H18O3 — CID 139391822

IUPAC4-ethyl-3-methyloxet-2-one;2-ethyloxetane
SMILESCCC1=C(C)C(=O)O1.CCC1CCO1
InChIInChI=1S/C6H8O2.C5H10O/c1-3-5-4(2)6(7)8-5;1-2-5-3-4-6-5/h3H2,1-2H3;5H,2-4H2,1H3
InChIKeyARBRGNLYUJDJIL-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.41
Rot. Bonds2

About 4-ethyl-3-methyloxet-2-one;2-ethyloxetane

4-ethyl-3-methyloxet-2-one;2-ethyloxetane (PubChem CID 139391822) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-ethyl-3-methyloxet-2-one;2-ethyloxetane.

Molecular Properties

Compound Name4-ethyl-3-methyloxet-2-one;2-ethyloxetane
PubChem CID139391822
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-ethyl-3-methyloxet-2-one;2-ethyloxetane
SMILESCCC1=C(C)C(=O)O1.CCC1CCO1
InChIInChI=1S/C6H8O2.C5H10O/c1-3-5-4(2)6(7)8-5;1-2-5-3-4-6-5/h3H2,1-2H3;5H,2-4H2,1H3
InChIKeyARBRGNLYUJDJIL-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyloxet-2-one;2-ethyloxetane?
The IUPAC name of 4-ethyl-3-methyloxet-2-one;2-ethyloxetane (CID 139391822) is 4-ethyl-3-methyloxet-2-one;2-ethyloxetane.
What is the SMILES notation for 4-ethyl-3-methyloxet-2-one;2-ethyloxetane?
The canonical SMILES for 4-ethyl-3-methyloxet-2-one;2-ethyloxetane is CCC1=C(C)C(=O)O1.CCC1CCO1.
What is the InChIKey of 4-ethyl-3-methyloxet-2-one;2-ethyloxetane?
The InChIKey is ARBRGNLYUJDJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C5H10O/c1-3-5-4(2)6(7)8-5;1-2-5-3-4-6-5/h3H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of 4-ethyl-3-methyloxet-2-one;2-ethyloxetane?
4-ethyl-3-methyloxet-2-one;2-ethyloxetane has a molecular weight of 198.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyloxet-2-one;2-ethyloxetane is sourced from PubChem (CID 139391822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).