methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

C11H12O5 — CID 10376326

IUPACmethyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C11H12O5/c1-8(12)16-11(7-10(14)15-2)5-3-9(13)4-6-11/h3-6H,7H2,1-2H3
InChIKeyZXWNQJATHXGTLJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.55
Rot. Bonds3

About methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 10376326) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID10376326
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C11H12O5/c1-8(12)16-11(7-10(14)15-2)5-3-9(13)4-6-11/h3-6H,7H2,1-2H3
InChIKeyZXWNQJATHXGTLJ-UHFFFAOYSA-N
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate 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 methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 10376326) is methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is COC(=O)CC1(OC(C)=O)C=CC(=O)C=C1.
What is the InChIKey of methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is ZXWNQJATHXGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-8(12)16-11(7-10(14)15-2)5-3-9(13)4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 224.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyloxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 10376326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).