3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan

C33H50O — CID 89431414

About 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan

3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan (PubChem CID 89431414) has the molecular formula C33H50O and a molecular weight of 462.76 g/mol. Its IUPAC name is 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan.

Molecular Properties

• Compound Name: 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
• PubChem CID: 89431414
• Molecular Formula: C33H50O
• Molecular Weight: 462.76 g/mol
• Exact Mass: 462.39
• IUPAC Name: 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
• SMILES: CC(C)=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1
• InChI: InChI=1S/C33H50O/c1-27(2)25-32(7)21-11-19-30(5)17-9-15-28(3)13-8-14-29(4)16-10-18-31(6)20-12-22-33-23-24-34-26-33/h13,16-17,20-21,23-26H,8-12,14-15,18-19,22H2,1-7H3/b28-13+,29-16+,30-17+,31-20+,32-21+
• InChIKey: DVKACAMLKILARX-XBBJPQROSA-N
• XLogP: 11.03
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.76
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan?

The IUPAC name of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan (CID 89431414) is 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan.

What is the SMILES notation for 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan?

The canonical SMILES for 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan is CC(C)=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1.

What is the InChIKey of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan?

The InChIKey is DVKACAMLKILARX-XBBJPQROSA-N. The full InChI is InChI=1S/C33H50O/c1-27(2)25-32(7)21-11-19-30(5)17-9-15-28(3)13-8-14-29(4)16-10-18-31(6)20-12-22-33-23-24-34-26-33/h13,16-17,20-21,23-26H,8-12,14-15,18-19,22H2,1-7H3/b28-13+,29-16+,30-17+,31-20+,32-21+.

What are the key properties of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan?

3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan has a molecular weight of 462.76 g/mol, XLogP of 11.03, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan is sourced from PubChem (CID 89431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).