2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene

C57H92O — CID 123681817

About 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene

2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene (PubChem CID 123681817) has the molecular formula C57H92O and a molecular weight of 793.36 g/mol. Its IUPAC name is 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene.

Molecular Properties

• Compound Name: 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
• PubChem CID: 123681817
• Molecular Formula: C57H92O
• Molecular Weight: 793.36 g/mol
• Exact Mass: 792.71
• IUPAC Name: 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCCCOc1cc(C)ccc1C
• InChI: InChI=1S/C39H62.C18H30O/c1-5-7-9-11-13-15-17-19-21-23-29-39(30-24-22-20-18-16-14-12-10-8-6-2)37-31-33(3)25-27-35(37)36-28-26-34(4)32-38(36)39;1-4-5-6-7-8-9-10-11-14-19-18-15-16(2)12-13-17(18)3/h25-28,31-32H,5-24,29-30H2,1-4H3;12-13,15H,4-11,14H2,1-3H3
• InChIKey: ZXMIGGUIZSJMRE-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.36
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene?

The IUPAC name of 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene (CID 123681817) is 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene.

What is the SMILES notation for 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene?

The canonical SMILES for 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCCCOc1cc(C)ccc1C.

What is the InChIKey of 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene?

The InChIKey is ZXMIGGUIZSJMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62.C18H30O/c1-5-7-9-11-13-15-17-19-21-23-29-39(30-24-22-20-18-16-14-12-10-8-6-2)37-31-33(3)25-27-35(37)36-28-26-34(4)32-38(36)39;1-4-5-6-7-8-9-10-11-14-19-18-15-16(2)12-13-17(18)3/h25-28,31-32H,5-24,29-30H2,1-4H3;12-13,15H,4-11,14H2,1-3H3.

What are the key properties of 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene?

2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene has a molecular weight of 793.36 g/mol, XLogP of 19.01, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene is sourced from PubChem (CID 123681817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).