2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

C22H30O3 — CID 11724955

About 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11724955) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 11724955
• Molecular Formula: C22H30O3
• Molecular Weight: 342.48 g/mol
• Exact Mass: 342.22
• IUPAC Name: 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
• InChI: InChI=1S/C22H30O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-20(23)15-21(25-5)22(19)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
• InChIKey: AISPEEZQRVRWID-VZRGJMDUSA-N
• XLogP: 5.40
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 11724955) is 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O.

What is the InChIKey of 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is AISPEEZQRVRWID-VZRGJMDUSA-N. The full InChI is InChI=1S/C22H30O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-20(23)15-21(25-5)22(19)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+.

What are the key properties of 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?

2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 342.48 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11724955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).