4-acetyl-4-ethyloxetan-2-one

C7H10O3 — CID 86086690

IUPAC4-acetyl-4-ethyloxetan-2-one
SMILESCCC1(C(C)=O)CC(=O)O1
InChIInChI=1S/C7H10O3/c1-3-7(5(2)8)4-6(9)10-7/h3-4H2,1-2H3
InChIKeyNOOQWOJPWZLJRY-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.67
Rot. Bonds2

About 4-acetyl-4-ethyloxetan-2-one

4-acetyl-4-ethyloxetan-2-one (PubChem CID 86086690) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-acetyl-4-ethyloxetan-2-one.

Molecular Properties

Compound Name4-acetyl-4-ethyloxetan-2-one
PubChem CID86086690
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-acetyl-4-ethyloxetan-2-one
SMILESCCC1(C(C)=O)CC(=O)O1
InChIInChI=1S/C7H10O3/c1-3-7(5(2)8)4-6(9)10-7/h3-4H2,1-2H3
InChIKeyNOOQWOJPWZLJRY-UHFFFAOYSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.67
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 4-acetyl-4-ethyloxetan-2-one?
The IUPAC name of 4-acetyl-4-ethyloxetan-2-one (CID 86086690) is 4-acetyl-4-ethyloxetan-2-one.
What is the SMILES notation for 4-acetyl-4-ethyloxetan-2-one?
The canonical SMILES for 4-acetyl-4-ethyloxetan-2-one is CCC1(C(C)=O)CC(=O)O1.
What is the InChIKey of 4-acetyl-4-ethyloxetan-2-one?
The InChIKey is NOOQWOJPWZLJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-7(5(2)8)4-6(9)10-7/h3-4H2,1-2H3.
What are the key properties of 4-acetyl-4-ethyloxetan-2-one?
4-acetyl-4-ethyloxetan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-ethyloxetan-2-one is sourced from PubChem (CID 86086690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).