(8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one

C47H83NO — CID 155439866

About (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one

(8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one (PubChem CID 155439866) has the molecular formula C47H83NO and a molecular weight of 678.19 g/mol. Its IUPAC name is (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one.

Molecular Properties

• Compound Name: (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one
• PubChem CID: 155439866
• Molecular Formula: C47H83NO
• Molecular Weight: 678.19 g/mol
• Exact Mass: 677.65
• IUPAC Name: (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCC/C=C/CC/C=C\C/C=C\CCCCCC)CC(=O)C1CCC(NC)CC1
• InChI: InChI=1S/C47H83NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(43-47(49)45-39-41-46(48-3)42-40-45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13-16,19-22,28,30,44-46,48H,4-12,17-18,23-27,29,31-43H2,1-3H3/b15-13-,16-14-,21-19-,22-20-,30-28+
• InChIKey: JHAXQWYVTJSZGW-SRRJIFKASA-N
• XLogP: 14.91
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.19
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
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 (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one?

The IUPAC name of (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one (CID 155439866) is (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one.

What is the SMILES notation for (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one?

The canonical SMILES for (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCC/C=C/CC/C=C\C/C=C\CCCCCC)CC(=O)C1CCC(NC)CC1.

What is the InChIKey of (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one?

The InChIKey is JHAXQWYVTJSZGW-SRRJIFKASA-N. The full InChI is InChI=1S/C47H83NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(43-47(49)45-39-41-46(48-3)42-40-45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13-16,19-22,28,30,44-46,48H,4-12,17-18,23-27,29,31-43H2,1-3H3/b15-13-,16-14-,21-19-,22-20-,30-28+.

What are the key properties of (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one?

(8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one has a molecular weight of 678.19 g/mol, XLogP of 14.91, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one is sourced from PubChem (CID 155439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).