methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate

C11H12O6 — CID 10776416

IUPACmethyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)(OC(C)=O)C(=O)C=C1
InChIInChI=1S/C11H12O6/c1-7(12)17-11(16-3)6-8(10(14)15-2)4-5-9(11)13/h4-6H,1-3H3
InChIKeyURJPOCMBXFPIJR-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.13
Rot. Bonds3

About methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate

methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 10776416) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID10776416
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)(OC(C)=O)C(=O)C=C1
InChIInChI=1S/C11H12O6/c1-7(12)17-11(16-3)6-8(10(14)15-2)4-5-9(11)13/h4-6H,1-3H3
InChIKeyURJPOCMBXFPIJR-UHFFFAOYSA-N
XLogP0.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
Methyl 6-acetyloxy-6-methoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 10966612
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
Dimethyloxycyclohexadien-on
CID 15401617
6-Acetoxy-2,4-cyclohexadienone
CID 19865275
Methyl-4-Benzonat
CID 21909942
(2S,6S)-6-Methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 71413762
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
2-Methyl-4-oxo-4H-pyran-3-yl 2-methyl-pent-2-en-1-oate
CID 16206045
Maltol-2-methyl-2-pentenoate, (Z)-
CID 93484455
3-[(2,5-Dihydro-4-methyl-5-oxo-2-furanyl)oxy]-2-methyl-4H-pyran-4-one
CID 122641511

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 10776416) is methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(OC)(OC(C)=O)C(=O)C=C1.
What is the InChIKey of methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is URJPOCMBXFPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-7(12)17-11(16-3)6-8(10(14)15-2)4-5-9(11)13/h4-6H,1-3H3.
What are the key properties of methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 240.21 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 10776416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).