4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H16O4 — CID 14607457

IUPAC4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C)C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3
InChIKeyIXWCWIVRHATZNI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds2

About 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 14607457) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID14607457
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C)C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3
InChIKeyIXWCWIVRHATZNI-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
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-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 14607457) is 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)C2(C)C3C=CC(C3)C2C1=O.
What is the InChIKey of 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is IXWCWIVRHATZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 14607457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).