[(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium

C29H47O4S+ — CID 163864021

About [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium

[(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium (PubChem CID 163864021) has the molecular formula C29H47O4S+ and a molecular weight of 491.76 g/mol. Its IUPAC name is [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium.

Molecular Properties

• Compound Name: [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium
• PubChem CID: 163864021
• Molecular Formula: C29H47O4S+
• Molecular Weight: 491.76 g/mol
• Exact Mass: 491.32
• IUPAC Name: [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium
• SMILES: CCCCCc1cc(OC(C)(C)C)c(C/C=C(\C)CC/C=C(\C)C[S+](C)C)c(OC)c1C(=O)O
• InChI: InChI=1S/C29H46O4S/c1-10-11-12-16-23-19-25(33-29(4,5)6)24(27(32-7)26(23)28(30)31)18-17-21(2)14-13-15-22(3)20-34(8)9/h15,17,19H,10-14,16,18,20H2,1-9H3/p+1/b21-17+,22-15+
• InChIKey: PFBDYKNRIPRYBQ-BINFRMDJSA-O
• XLogP: 7.40
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium?

The IUPAC name of [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium (CID 163864021) is [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium.

What is the SMILES notation for [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium?

The canonical SMILES for [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium is CCCCCc1cc(OC(C)(C)C)c(C/C=C(\C)CC/C=C(\C)C[S+](C)C)c(OC)c1C(=O)O.

What is the InChIKey of [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium?

The InChIKey is PFBDYKNRIPRYBQ-BINFRMDJSA-O. The full InChI is InChI=1S/C29H46O4S/c1-10-11-12-16-23-19-25(33-29(4,5)6)24(27(32-7)26(23)28(30)31)18-17-21(2)14-13-15-22(3)20-34(8)9/h15,17,19H,10-14,16,18,20H2,1-9H3/p+1/b21-17+,22-15+.

What are the key properties of [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium?

[(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium has a molecular weight of 491.76 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E)-8-[3-carboxy-2-methoxy-6-[(2-methylpropan-2-yl)oxy]-4-pentylphenyl]-2,6-dimethylocta-2,6-dienyl]-dimethylsulfanium is sourced from PubChem (CID 163864021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).