4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C13H14O4 — CID 67670829

IUPAC4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O4/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyPDVPJGKOKRTMQT-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds2

About 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 67670829) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID67670829
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O4/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyPDVPJGKOKRTMQT-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 67670829) is 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is PDVPJGKOKRTMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 234.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 67670829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).