2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C18H28O3 — CID 129252045

IUPAC2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-12H2,1-4H3
InChIKeyVZUHRDJJRRBYQI-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.17
Rot. Bonds9

About 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 129252045) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID129252045
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-12H2,1-4H3
InChIKeyVZUHRDJJRRBYQI-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-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 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 129252045) is 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is COCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VZUHRDJJRRBYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-12H2,1-4H3.
What are the key properties of 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.42 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129252045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).