tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione

C13H14O3 — CID 90482245

IUPACtricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
SMILESO=C1C(=O)C23CC=CCC2(CCCC3)C1=O
InChIInChI=1S/C13H14O3/c14-9-10(15)12-5-1-2-6-13(12,11(9)16)8-4-3-7-12/h1-2H,3-8H2
InChIKeyCQKNEAQLVZAGAO-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.60
Rot. Bonds

About tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione

tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione (PubChem CID 90482245) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione.

Molecular Properties

Compound Nametricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
PubChem CID90482245
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nametricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
SMILESO=C1C(=O)C23CC=CCC2(CCCC3)C1=O
InChIInChI=1S/C13H14O3/c14-9-10(15)12-5-1-2-6-13(12,11(9)16)8-4-3-7-12/h1-2H,3-8H2
InChIKeyCQKNEAQLVZAGAO-UHFFFAOYSA-N
XLogP1.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione?
The IUPAC name of tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione (CID 90482245) is tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione.
What is the SMILES notation for tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione?
The canonical SMILES for tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione is O=C1C(=O)C23CC=CCC2(CCCC3)C1=O.
What is the InChIKey of tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione?
The InChIKey is CQKNEAQLVZAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-9-10(15)12-5-1-2-6-13(12,11(9)16)8-4-3-7-12/h1-2H,3-8H2.
What are the key properties of tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione?
tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione has a molecular weight of 218.25 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione is sourced from PubChem (CID 90482245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).