4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

C18H22O3 — CID 134919371

IUPAC4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C2=C(C1=O)C1C=CC2C1
InChIInChI=1S/C18H22O3/c1-9(2)21-17-14(18(3,4)5)15(19)12-10-6-7-11(8-10)13(12)16(17)20/h6-7,9-11H,8H2,1-5H3
InChIKeyQGCHFJAQMWMESL-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.37
Rot. Bonds2

About 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione (PubChem CID 134919371) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.

Molecular Properties

Compound Name4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
PubChem CID134919371
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C2=C(C1=O)C1C=CC2C1
InChIInChI=1S/C18H22O3/c1-9(2)21-17-14(18(3,4)5)15(19)12-10-6-7-11(8-10)13(12)16(17)20/h6-7,9-11H,8H2,1-5H3
InChIKeyQGCHFJAQMWMESL-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The IUPAC name of 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione (CID 134919371) is 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.
What is the SMILES notation for 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The canonical SMILES for 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is CC(C)OC1=C(C(C)(C)C)C(=O)C2=C(C1=O)C1C=CC2C1.
What is the InChIKey of 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The InChIKey is QGCHFJAQMWMESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-9(2)21-17-14(18(3,4)5)15(19)12-10-6-7-11(8-10)13(12)16(17)20/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione has a molecular weight of 286.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is sourced from PubChem (CID 134919371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).