(15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide

C54H99NO3 — CID 138219823

About (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide

(15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide (PubChem CID 138219823) has the molecular formula C54H99NO3 and a molecular weight of 810.39 g/mol. Its IUPAC name is (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide.

Molecular Properties

• Compound Name: (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide
• PubChem CID: 138219823
• Molecular Formula: C54H99NO3
• Molecular Weight: 810.39 g/mol
• Exact Mass: 809.76
• IUPAC Name: (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C54H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,31,33,39,41,47,49,52-53,56-57H,3-22,25,28-30,32,34-38,40,42-46,48,50-51H2,1-2H3,(H,55,58)/b24-23-,27-26-,33-31+,41-39+,49-47+
• InChIKey: NKZUTLRUKWUDLC-URZIIVAVSA-N
• XLogP: 16.47
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.39
LogP ≤ 5	16.47
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 (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide?

The IUPAC name of (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide (CID 138219823) is (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide.

What is the SMILES notation for (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide?

The canonical SMILES for (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide?

The InChIKey is NKZUTLRUKWUDLC-URZIIVAVSA-N. The full InChI is InChI=1S/C54H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,31,33,39,41,47,49,52-53,56-57H,3-22,25,28-30,32,34-38,40,42-46,48,50-51H2,1-2H3,(H,55,58)/b24-23-,27-26-,33-31+,41-39+,49-47+.

What are the key properties of (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide?

(15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide has a molecular weight of 810.39 g/mol, XLogP of 16.47, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide is sourced from PubChem (CID 138219823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).