2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene

C28H35NO6 — CID 68976094

About 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene

2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 68976094) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

• Compound Name: 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
• PubChem CID: 68976094
• Molecular Formula: C28H35NO6
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.25
• IUPAC Name: 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
• SMILES: COCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(OCOC)c1CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C28H35NO6/c1-21(2)7-6-8-22(3)9-16-26-27(34-19-32-4)17-24(18-28(26)35-20-33-5)11-10-23-12-14-25(15-13-23)29(30)31/h7,9-15,17-18H,6,8,16,19-20H2,1-5H3
• InChIKey: KRKWQINIYJZTPN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 80.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene?

The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene (CID 68976094) is 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene.

What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene?

The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene is COCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(OCOC)c1CC=C(C)CCC=C(C)C.

What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene?

The InChIKey is KRKWQINIYJZTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-21(2)7-6-8-22(3)9-16-26-27(34-19-32-4)17-24(18-28(26)35-20-33-5)11-10-23-12-14-25(15-13-23)29(30)31/h7,9-15,17-18H,6,8,16,19-20H2,1-5H3.

What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene?

2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 481.59 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 68976094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).