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

C44H64O4 — CID 172870007

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol (PubChem CID 172870007) has the molecular formula C44H64O4 and a molecular weight of 656.99 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol.

Molecular Properties

• Compound Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
• PubChem CID: 172870007
• Molecular Formula: C44H64O4
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.48
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOc1cc(CCCCC)cc(O)c1C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C44H64O4/c1-9-11-13-18-35-27-40(45)38(23-20-33(7)17-15-16-31(3)4)42(29-35)47-24-25-48-43-30-36(19-14-12-10-2)28-41(46)44(43)39-26-34(8)21-22-37(39)32(5)6/h16,20,26-30,37,39,45-46H,5,9-15,17-19,21-25H2,1-4,6-8H3/b33-20+/t37-,39+/m0/s1
• InChIKey: JEVWNYILHCPFOV-KTRMVMIJSA-N
• XLogP: 12.27
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol (CID 172870007) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol.

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

The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOc1cc(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-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol?

The InChIKey is JEVWNYILHCPFOV-KTRMVMIJSA-N. The full InChI is InChI=1S/C44H64O4/c1-9-11-13-18-35-27-40(45)38(23-20-33(7)17-15-16-31(3)4)42(29-35)47-24-25-48-43-30-36(19-14-12-10-2)28-41(46)44(43)39-26-34(8)21-22-37(39)32(5)6/h16,20,26-30,37,39,45-46H,5,9-15,17-19,21-25H2,1-4,6-8H3/b33-20+/t37-,39+/m0/s1.

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol has a molecular weight of 656.99 g/mol, XLogP of 12.27, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol is sourced from PubChem (CID 172870007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).