4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine

C32H51NO — CID 167089378

About 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine

4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine (PubChem CID 167089378) has the molecular formula C32H51NO and a molecular weight of 465.77 g/mol. Its IUPAC name is 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine
• PubChem CID: 167089378
• Molecular Formula: C32H51NO
• Molecular Weight: 465.77 g/mol
• Exact Mass: 465.40
• IUPAC Name: 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine
• SMILES: C=C(CCN1CCOCC1)Cc1cc(CCCCC)cc(CC)c1C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C32H51NO/c1-7-9-10-14-29-24-30(8-2)32(16-15-27(5)13-11-12-26(3)4)31(25-29)23-28(6)17-18-33-19-21-34-22-20-33/h12,15,24-25H,6-11,13-14,16-23H2,1-5H3/b27-15+
• InChIKey: WYEKHKFBMLKQBY-JFLMPSFJSA-N
• XLogP: 8.04
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.77
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine?

The IUPAC name of 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine (CID 167089378) is 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine.

What is the SMILES notation for 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine?

The canonical SMILES for 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine is C=C(CCN1CCOCC1)Cc1cc(CCCCC)cc(CC)c1C/C=C(\C)CCC=C(C)C.

What is the InChIKey of 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine?

The InChIKey is WYEKHKFBMLKQBY-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H51NO/c1-7-9-10-14-29-24-30(8-2)32(16-15-27(5)13-11-12-26(3)4)31(25-29)23-28(6)17-18-33-19-21-34-22-20-33/h12,15,24-25H,6-11,13-14,16-23H2,1-5H3/b27-15+.

What are the key properties of 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine?

4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine has a molecular weight of 465.77 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-ethyl-5-pentylphenyl]methyl]but-3-enyl]morpholine is sourced from PubChem (CID 167089378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).