3-methyl-3-(2-oxobutyl)oxetan-2-one

C8H12O3 — CID 20598396

IUPAC3-methyl-3-(2-oxobutyl)oxetan-2-one
SMILESCCC(=O)CC1(C)COC1=O
InChIInChI=1S/C8H12O3/c1-3-6(9)4-8(2)5-11-7(8)10/h3-5H2,1-2H3
InChIKeyGNJPRQPTJHMJPG-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds3

About 3-methyl-3-(2-oxobutyl)oxetan-2-one

3-methyl-3-(2-oxobutyl)oxetan-2-one (PubChem CID 20598396) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-methyl-3-(2-oxobutyl)oxetan-2-one.

Molecular Properties

Compound Name3-methyl-3-(2-oxobutyl)oxetan-2-one
PubChem CID20598396
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-methyl-3-(2-oxobutyl)oxetan-2-one
SMILESCCC(=O)CC1(C)COC1=O
InChIInChI=1S/C8H12O3/c1-3-6(9)4-8(2)5-11-7(8)10/h3-5H2,1-2H3
InChIKeyGNJPRQPTJHMJPG-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-oxobutyl)oxetan-2-one?
The IUPAC name of 3-methyl-3-(2-oxobutyl)oxetan-2-one (CID 20598396) is 3-methyl-3-(2-oxobutyl)oxetan-2-one.
What is the SMILES notation for 3-methyl-3-(2-oxobutyl)oxetan-2-one?
The canonical SMILES for 3-methyl-3-(2-oxobutyl)oxetan-2-one is CCC(=O)CC1(C)COC1=O.
What is the InChIKey of 3-methyl-3-(2-oxobutyl)oxetan-2-one?
The InChIKey is GNJPRQPTJHMJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-6(9)4-8(2)5-11-7(8)10/h3-5H2,1-2H3.
What are the key properties of 3-methyl-3-(2-oxobutyl)oxetan-2-one?
3-methyl-3-(2-oxobutyl)oxetan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-oxobutyl)oxetan-2-one is sourced from PubChem (CID 20598396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).