8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium

C35H40O4P+ — CID 59583915

About 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium

8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium (PubChem CID 59583915) has the molecular formula C35H40O4P+ and a molecular weight of 555.68 g/mol. Its IUPAC name is 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
• PubChem CID: 59583915
• Molecular Formula: C35H40O4P+
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
• SMILES: COC1=C(OC)C(=O)C(CCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
• InChI: InChI=1S/C35H40O4P/c1-27-31(33(37)35(39-3)34(38-2)32(27)36)25-17-6-4-5-7-18-26-40(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24H,4-7,17-18,25-26H2,1-3H3/q+1
• InChIKey: GTVZTUYBCVVWAH-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium?

The IUPAC name of 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium (CID 59583915) is 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium.

What is the SMILES notation for 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium?

The canonical SMILES for 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium is COC1=C(OC)C(=O)C(CCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.

What is the InChIKey of 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium?

The InChIKey is GTVZTUYBCVVWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O4P/c1-27-31(33(37)35(39-3)34(38-2)32(27)36)25-17-6-4-5-7-18-26-40(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24H,4-7,17-18,25-26H2,1-3H3/q+1.

What are the key properties of 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium?

8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium has a molecular weight of 555.68 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium is sourced from PubChem (CID 59583915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).