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

C11H12O6 — CID 11053757

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

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

methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 11053757) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID11053757
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(OC)(OC(C)=O)C=C1
InChIInChI=1S/C11H12O6/c1-7(12)17-11(16-3)5-4-8(6-9(11)13)10(14)15-2/h4-6H,1-3H3
InChIKeyOEQRORLQXCVHLH-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate (CID 11053757) is methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(=O)C(OC)(OC(C)=O)C=C1.
What is the InChIKey of methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is OEQRORLQXCVHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-7(12)17-11(16-3)5-4-8(6-9(11)13)10(14)15-2/h4-6H,1-3H3.
What are the key properties of methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 4-acetyloxy-4-methoxy-3-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 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 11053757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).