[(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate

C49H91NO4 — CID 166470332

About [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate

[(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate (PubChem CID 166470332) has the molecular formula C49H91NO4 and a molecular weight of 758.27 g/mol. Its IUPAC name is [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate.

Molecular Properties

• Compound Name: [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate
• PubChem CID: 166470332
• Molecular Formula: C49H91NO4
• Molecular Weight: 758.27 g/mol
• Exact Mass: 757.69
• IUPAC Name: [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCNCCCC(OCC)OCC
• InChI: InChI=1S/C49H91NO4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47(54-48(51)43-39-45-50-46-40-44-49(52-7-3)53-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h13-16,19-22,47,49-50H,5-12,17-18,23-46H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: FOOZGVYKZFFAFU-KWXKLSQISA-N
• XLogP: 14.85
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.27
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate?

The IUPAC name of [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate (CID 166470332) is [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate.

What is the SMILES notation for [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate?

The canonical SMILES for [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate is CCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCNCCCC(OCC)OCC.

What is the InChIKey of [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate?

The InChIKey is FOOZGVYKZFFAFU-KWXKLSQISA-N. The full InChI is InChI=1S/C49H91NO4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47(54-48(51)43-39-45-50-46-40-44-49(52-7-3)53-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h13-16,19-22,47,49-50H,5-12,17-18,23-46H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate?

[(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate has a molecular weight of 758.27 g/mol, XLogP of 14.85, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate is sourced from PubChem (CID 166470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).