methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate

C13H12O4 — CID 12641722

IUPACmethyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
SMILESCOC(=O)C12C(=O)C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H12O4/c1-17-12(16)13-8-3-2-7(6-8)11(13)9(14)4-5-10(13)15/h2-5,7-8,11H,6H2,1H3
InChIKeyCKPODIBFMGCKEV-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.68
Rot. Bonds1

About methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate

methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate (PubChem CID 12641722) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
PubChem CID12641722
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namemethyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
SMILESCOC(=O)C12C(=O)C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H12O4/c1-17-12(16)13-8-3-2-7(6-8)11(13)9(14)4-5-10(13)15/h2-5,7-8,11H,6H2,1H3
InChIKeyCKPODIBFMGCKEV-UHFFFAOYSA-N
XLogP0.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The IUPAC name of methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate (CID 12641722) is methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate.
What is the SMILES notation for methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The canonical SMILES for methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate is COC(=O)C12C(=O)C=CC(=O)C1C1C=CC2C1.
What is the InChIKey of methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
The InChIKey is CKPODIBFMGCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-17-12(16)13-8-3-2-7(6-8)11(13)9(14)4-5-10(13)15/h2-5,7-8,11H,6H2,1H3.
What are the key properties of methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate?
methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate is sourced from PubChem (CID 12641722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).