3-acetyl-5-ethyloxolane-2,4-dione

C8H10O4 — CID 19438028

IUPAC3-acetyl-5-ethyloxolane-2,4-dione
SMILESCCC1OC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5-6H,3H2,1-2H3
InChIKeyCJUYHXOPXXBIGL-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.10
Rot. Bonds2

About 3-acetyl-5-ethyloxolane-2,4-dione

3-acetyl-5-ethyloxolane-2,4-dione (PubChem CID 19438028) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-acetyl-5-ethyloxolane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-5-ethyloxolane-2,4-dione
PubChem CID19438028
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-acetyl-5-ethyloxolane-2,4-dione
SMILESCCC1OC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5-6H,3H2,1-2H3
InChIKeyCJUYHXOPXXBIGL-UHFFFAOYSA-N
XLogP0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethyloxolane-2,4-dione?
The IUPAC name of 3-acetyl-5-ethyloxolane-2,4-dione (CID 19438028) is 3-acetyl-5-ethyloxolane-2,4-dione.
What is the SMILES notation for 3-acetyl-5-ethyloxolane-2,4-dione?
The canonical SMILES for 3-acetyl-5-ethyloxolane-2,4-dione is CCC1OC(=O)C(C(C)=O)C1=O.
What is the InChIKey of 3-acetyl-5-ethyloxolane-2,4-dione?
The InChIKey is CJUYHXOPXXBIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-ethyloxolane-2,4-dione?
3-acetyl-5-ethyloxolane-2,4-dione has a molecular weight of 170.16 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethyloxolane-2,4-dione is sourced from PubChem (CID 19438028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).