4-(4-ethylphenyl)oxane-2,6-dione

C13H14O3 — CID 82127294

IUPAC4-(4-ethylphenyl)oxane-2,6-dione
SMILESCCc1ccc(C2CC(=O)OC(=O)C2)cc1
InChIInChI=1S/C13H14O3/c1-2-9-3-5-10(6-4-9)11-7-12(14)16-13(15)8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyZBWNEZLDDMRRKA-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.20
Rot. Bonds2

About 4-(4-ethylphenyl)oxane-2,6-dione

4-(4-ethylphenyl)oxane-2,6-dione (PubChem CID 82127294) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(4-ethylphenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(4-ethylphenyl)oxane-2,6-dione
PubChem CID82127294
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(4-ethylphenyl)oxane-2,6-dione
SMILESCCc1ccc(C2CC(=O)OC(=O)C2)cc1
InChIInChI=1S/C13H14O3/c1-2-9-3-5-10(6-4-9)11-7-12(14)16-13(15)8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyZBWNEZLDDMRRKA-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.20
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 4-(4-ethylphenyl)oxane-2,6-dione?
The IUPAC name of 4-(4-ethylphenyl)oxane-2,6-dione (CID 82127294) is 4-(4-ethylphenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(4-ethylphenyl)oxane-2,6-dione?
The canonical SMILES for 4-(4-ethylphenyl)oxane-2,6-dione is CCc1ccc(C2CC(=O)OC(=O)C2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)oxane-2,6-dione?
The InChIKey is ZBWNEZLDDMRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-9-3-5-10(6-4-9)11-7-12(14)16-13(15)8-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 4-(4-ethylphenyl)oxane-2,6-dione?
4-(4-ethylphenyl)oxane-2,6-dione has a molecular weight of 218.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)oxane-2,6-dione is sourced from PubChem (CID 82127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).