2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol

C48H72O6 — CID 172914327

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol (PubChem CID 172914327) has the molecular formula C48H72O6 and a molecular weight of 745.10 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol.

Molecular Properties

• Compound Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol
• PubChem CID: 172914327
• Molecular Formula: C48H72O6
• Molecular Weight: 745.10 g/mol
• Exact Mass: 744.53
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOCCOCCOc1cc(CCCCC)cc(O)c1C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C48H72O6/c1-9-11-13-18-39-31-44(49)42(23-20-37(7)17-15-16-35(3)4)46(33-39)53-28-26-51-24-25-52-27-29-54-47-34-40(19-14-12-10-2)32-45(50)48(47)43-30-38(8)21-22-41(43)36(5)6/h16,20,30-34,41,43,49-50H,5,9-15,17-19,21-29H2,1-4,6-8H3/b37-20+/t41-,43+/m0/s1
• InChIKey: NZFJHVAOSIFTSG-FKGQWAKUSA-N
• XLogP: 12.31
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.10
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol?

The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol (CID 172914327) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol.

What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol?

The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOCCOCCOc1cc(CCCCC)cc(O)c1C/C=C(\C)CCC=C(C)C.

What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol?

The InChIKey is NZFJHVAOSIFTSG-FKGQWAKUSA-N. The full InChI is InChI=1S/C48H72O6/c1-9-11-13-18-39-31-44(49)42(23-20-37(7)17-15-16-35(3)4)46(33-39)53-28-26-51-24-25-52-27-29-54-47-34-40(19-14-12-10-2)32-45(50)48(47)43-30-38(8)21-22-41(43)36(5)6/h16,20,30-34,41,43,49-50H,5,9-15,17-19,21-29H2,1-4,6-8H3/b37-20+/t41-,43+/m0/s1.

What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol?

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol has a molecular weight of 745.10 g/mol, XLogP of 12.31, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol is sourced from PubChem (CID 172914327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).