(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide

C53H99NO3 — CID 138284819

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide (PubChem CID 138284819) has the molecular formula C53H99NO3 and a molecular weight of 798.38 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide
• PubChem CID: 138284819
• Molecular Formula: C53H99NO3
• Molecular Weight: 798.38 g/mol
• Exact Mass: 797.76
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-16-14-12-10-8-6-4-2/h10,12,23-24,38,40,46,48,51-52,55-56H,3-9,11,13-22,25-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b12-10+,24-23-,40-38+,48-46+
• InChIKey: VXUGSMZRDBNAQC-DXEUMQHGSA-N
• XLogP: 16.30
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.38
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide (CID 138284819) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide?

The InChIKey is VXUGSMZRDBNAQC-DXEUMQHGSA-N. The full InChI is InChI=1S/C53H99NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-16-14-12-10-8-6-4-2/h10,12,23-24,38,40,46,48,51-52,55-56H,3-9,11,13-22,25-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b12-10+,24-23-,40-38+,48-46+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide has a molecular weight of 798.38 g/mol, XLogP of 16.30, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide is sourced from PubChem (CID 138284819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).