2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione

C28H36O2 — CID 67706161

About 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione

2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione (PubChem CID 67706161) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
• PubChem CID: 67706161
• Molecular Formula: C28H36O2
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.27
• IUPAC Name: 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2cc(C)c(C)cc2C1=O
• InChI: InChI=1S/C28H36O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-24-23(7)27(29)25-16-21(5)22(6)17-26(25)28(24)30/h10,12,14,16-17H,8-9,11,13,15H2,1-7H3/b19-12+,20-14+
• InChIKey: UHIVVFCEUPYRSW-LCAIAVFMSA-N
• XLogP: 7.81
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione (CID 67706161) is 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

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

The canonical SMILES for 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2cc(C)c(C)cc2C1=O.

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

The InChIKey is UHIVVFCEUPYRSW-LCAIAVFMSA-N. The full InChI is InChI=1S/C28H36O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-24-23(7)27(29)25-16-21(5)22(6)17-26(25)28(24)30/h10,12,14,16-17H,8-9,11,13,15H2,1-7H3/b19-12+,20-14+.

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

2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione has a molecular weight of 404.59 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione is sourced from PubChem (CID 67706161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).