4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

C13H14O3 — CID 5314201

IUPAC4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C1CCC2CC1
InChIInChI=1S/C13H14O3/c1-16-10-6-9(14)11-7-2-4-8(5-3-7)12(11)13(10)15/h6-8H,2-5H2,1H3
InChIKeyGGSCCYKRMUHCQT-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.79
Rot. Bonds1

About 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (PubChem CID 5314201) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.

Molecular Properties

Compound Name4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
PubChem CID5314201
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C1CCC2CC1
InChIInChI=1S/C13H14O3/c1-16-10-6-9(14)11-7-2-4-8(5-3-7)12(11)13(10)15/h6-8H,2-5H2,1H3
InChIKeyGGSCCYKRMUHCQT-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The IUPAC name of 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (CID 5314201) is 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.
What is the SMILES notation for 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The canonical SMILES for 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is COC1=CC(=O)C2=C(C1=O)C1CCC2CC1.
What is the InChIKey of 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The InChIKey is GGSCCYKRMUHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-10-6-9(14)11-7-2-4-8(5-3-7)12(11)13(10)15/h6-8H,2-5H2,1H3.
What are the key properties of 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is sourced from PubChem (CID 5314201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).