4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C12H12O2 — CID 548815

IUPAC4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3
InChIKeyVVJNELUVYOGFDK-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.52
Rot. Bonds

About 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 548815) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID548815
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3
InChIKeyVVJNELUVYOGFDK-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 548815) is 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CC1=CC(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is VVJNELUVYOGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3.
What are the key properties of 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 188.23 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 548815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).