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

C12H12O4 — CID 15112315

IUPAC6-(4-methoxyphenyl)oxane-2,4-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C12H12O4/c1-15-10-4-2-8(3-5-10)11-6-9(13)7-12(14)16-11/h2-5,11H,6-7H2,1H3
InChIKeyYULYIIRCCHCLFK-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.64
Rot. Bonds2

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

6-(4-methoxyphenyl)oxane-2,4-dione (PubChem CID 15112315) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)oxane-2,4-dione
PubChem CID15112315
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name6-(4-methoxyphenyl)oxane-2,4-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C12H12O4/c1-15-10-4-2-8(3-5-10)11-6-9(13)7-12(14)16-11/h2-5,11H,6-7H2,1H3
InChIKeyYULYIIRCCHCLFK-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-methoxyphenyl)oxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)oxane-2,4-dione?
The IUPAC name of 6-(4-methoxyphenyl)oxane-2,4-dione (CID 15112315) is 6-(4-methoxyphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)oxane-2,4-dione?
The canonical SMILES for 6-(4-methoxyphenyl)oxane-2,4-dione is COc1ccc(C2CC(=O)CC(=O)O2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)oxane-2,4-dione?
The InChIKey is YULYIIRCCHCLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-10-4-2-8(3-5-10)11-6-9(13)7-12(14)16-11/h2-5,11H,6-7H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)oxane-2,4-dione?
6-(4-methoxyphenyl)oxane-2,4-dione has a molecular weight of 220.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)oxane-2,4-dione is sourced from PubChem (CID 15112315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).