(21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide

C66H127NO3 — CID 138216008

About (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide

(21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide (PubChem CID 138216008) has the molecular formula C66H127NO3 and a molecular weight of 982.75 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide
• PubChem CID: 138216008
• Molecular Formula: C66H127NO3
• Molecular Weight: 982.75 g/mol
• Exact Mass: 981.98
• IUPAC Name: (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-66(70)67-64(63-68)65(69)61-59-57-55-53-51-49-47-45-43-22-20-18-16-14-12-10-8-6-4-2/h29-30,32-33,59,61,64-65,68-69H,3-28,31,34-58,60,62-63H2,1-2H3,(H,67,70)/b30-29-,33-32-,61-59+
• InChIKey: MYXDXCJXTUARFQ-GPUIPNOKSA-N
• XLogP: 21.60
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 60
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.75
LogP ≤ 5	21.60
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 (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide (CID 138216008) is (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide is CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide?

The InChIKey is MYXDXCJXTUARFQ-GPUIPNOKSA-N. The full InChI is InChI=1S/C66H127NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-66(70)67-64(63-68)65(69)61-59-57-55-53-51-49-47-45-43-22-20-18-16-14-12-10-8-6-4-2/h29-30,32-33,59,61,64-65,68-69H,3-28,31,34-58,60,62-63H2,1-2H3,(H,67,70)/b30-29-,33-32-,61-59+.

What are the key properties of (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide?

(21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide has a molecular weight of 982.75 g/mol, XLogP of 21.60, 60 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide is sourced from PubChem (CID 138216008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).