(4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene

C42H68O2 — CID 73437579

About (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene

(4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene (PubChem CID 73437579) has the molecular formula C42H68O2 and a molecular weight of 605.00 g/mol. Its IUPAC name is (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene.

Molecular Properties

• Compound Name: (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene
• PubChem CID: 73437579
• Molecular Formula: C42H68O2
• Molecular Weight: 605.00 g/mol
• Exact Mass: 604.52
• IUPAC Name: (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene
• SMILES: COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/CC/C(C)=C/C=C/CC(C)CC/C=C(\C)CC/C=C(C)/C=C/CC(C)(C)OC
• InChI: InChI=1S/C42H68O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-14,17,19-21,25-27,29-32,36H,15-16,18,22-24,28,33-34H2,1-12H3/b14-13+,27-17+,31-19+,32-20+,35-21+,37-25+,38-26+,39-29+,40-30+
• InChIKey: SXNATUGVPGANHV-IBHMYJLUSA-N
• XLogP: 12.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.00
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene?

The IUPAC name of (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene (CID 73437579) is (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene.

What is the SMILES notation for (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene?

The canonical SMILES for (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene is COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/CC/C(C)=C/C=C/CC(C)CC/C=C(\C)CC/C=C(C)/C=C/CC(C)(C)OC.

What is the InChIKey of (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene?

The InChIKey is SXNATUGVPGANHV-IBHMYJLUSA-N. The full InChI is InChI=1S/C42H68O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-14,17,19-21,25-27,29-32,36H,15-16,18,22-24,28,33-34H2,1-12H3/b14-13+,27-17+,31-19+,32-20+,35-21+,37-25+,38-26+,39-29+,40-30+.

What are the key properties of (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene?

(4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene has a molecular weight of 605.00 g/mol, XLogP of 12.94, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6E,8E,10E,14E,16E,22E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,14,16,22,26,28-nonaene is sourced from PubChem (CID 73437579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).