1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene

C24H36O3S — CID 89054178

About 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene

1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene (PubChem CID 89054178) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene.

Molecular Properties

• Compound Name: 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
• PubChem CID: 89054178
• Molecular Formula: C24H36O3S
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.24
• IUPAC Name: 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
• SMILES: COOCOCc1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C24H36O3S/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-28-24-15-7-6-14-23(24)18-26-19-27-25-5/h6-7,10,12,14-16H,8-9,11,13,17-19H2,1-5H3/b21-12+,22-16+
• InChIKey: UPAMFESXTQZJLM-PMPJFHHKSA-N
• XLogP: 7.25
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?

The IUPAC name of 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene (CID 89054178) is 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene.

What is the SMILES notation for 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?

The canonical SMILES for 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene is COOCOCc1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?

The InChIKey is UPAMFESXTQZJLM-PMPJFHHKSA-N. The full InChI is InChI=1S/C24H36O3S/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-28-24-15-7-6-14-23(24)18-26-19-27-25-5/h6-7,10,12,14-16H,8-9,11,13,17-19H2,1-5H3/b21-12+,22-16+.

What are the key properties of 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?

1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene has a molecular weight of 404.62 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene is sourced from PubChem (CID 89054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).