6-ethyl-5-methyloxane-2,4-dione

C8H12O3 — CID 22962086

IUPAC6-ethyl-5-methyloxane-2,4-dione
SMILESCCC1OC(=O)CC(=O)C1C
InChIInChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3
InChIKeyFZUGOFLGFLRLQI-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds1

About 6-ethyl-5-methyloxane-2,4-dione

6-ethyl-5-methyloxane-2,4-dione (PubChem CID 22962086) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-ethyl-5-methyloxane-2,4-dione.

Molecular Properties

Compound Name6-ethyl-5-methyloxane-2,4-dione
PubChem CID22962086
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-ethyl-5-methyloxane-2,4-dione
SMILESCCC1OC(=O)CC(=O)C1C
InChIInChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3
InChIKeyFZUGOFLGFLRLQI-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyloxane-2,4-dione?
The IUPAC name of 6-ethyl-5-methyloxane-2,4-dione (CID 22962086) is 6-ethyl-5-methyloxane-2,4-dione.
What is the SMILES notation for 6-ethyl-5-methyloxane-2,4-dione?
The canonical SMILES for 6-ethyl-5-methyloxane-2,4-dione is CCC1OC(=O)CC(=O)C1C.
What is the InChIKey of 6-ethyl-5-methyloxane-2,4-dione?
The InChIKey is FZUGOFLGFLRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-5-methyloxane-2,4-dione?
6-ethyl-5-methyloxane-2,4-dione has a molecular weight of 156.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyloxane-2,4-dione is sourced from PubChem (CID 22962086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).