(14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide

C50H95NO3 — CID 138307235

About (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide

(14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide (PubChem CID 138307235) has the molecular formula C50H95NO3 and a molecular weight of 758.31 g/mol. Its IUPAC name is (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide
• PubChem CID: 138307235
• Molecular Formula: C50H95NO3
• Molecular Weight: 758.31 g/mol
• Exact Mass: 757.73
• IUPAC Name: (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,43,45,48-49,52-53H,3-11,13,15,17,19-42,44,46-47H2,1-2H3,(H,51,54)/b14-12-,18-16-,45-43+
• InChIKey: YPPGCGPDPGAFFM-QRPWJHLYSA-N
• XLogP: 15.36
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.31
LogP ≤ 5	15.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide (CID 138307235) is (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide.

What is the SMILES notation for (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide?

The canonical SMILES for (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide?

The InChIKey is YPPGCGPDPGAFFM-QRPWJHLYSA-N. The full InChI is InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,43,45,48-49,52-53H,3-11,13,15,17,19-42,44,46-47H2,1-2H3,(H,51,54)/b14-12-,18-16-,45-43+.

What are the key properties of (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide?

(14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide has a molecular weight of 758.31 g/mol, XLogP of 15.36, 44 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138307235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).