(Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide

C57H109NO3 — CID 138257141

About (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide (PubChem CID 138257141) has the molecular formula C57H109NO3 and a molecular weight of 856.50 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide
• PubChem CID: 138257141
• Molecular Formula: C57H109NO3
• Molecular Weight: 856.50 g/mol
• Exact Mass: 855.84
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,42,44,50,52,55-56,59-60H,3-27,30-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b29-28-,44-42+,52-50+
• InChIKey: RWRNPJBXOSFMHS-PBZXXLTDSA-N
• XLogP: 18.09
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 51
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.50
LogP ≤ 5	18.09
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)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide (CID 138257141) is (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide?

The InChIKey is RWRNPJBXOSFMHS-PBZXXLTDSA-N. The full InChI is InChI=1S/C57H109NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,42,44,50,52,55-56,59-60H,3-27,30-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b29-28-,44-42+,52-50+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide has a molecular weight of 856.50 g/mol, XLogP of 18.09, 51 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide is sourced from PubChem (CID 138257141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).