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

C46H87NO3 — CID 138303655

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

(14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide (PubChem CID 138303655) has the molecular formula C46H87NO3 and a molecular weight of 702.21 g/mol. Its IUPAC name is (14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide
• PubChem CID: 138303655
• Molecular Formula: C46H87NO3
• Molecular Weight: 702.21 g/mol
• Exact Mass: 701.67
• IUPAC Name: (14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H87NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,39,41,44-45,48-49H,3-11,13,15,17,19-38,40,42-43H2,1-2H3,(H,47,50)/b14-12-,18-16-,41-39+
• InChIKey: YEHZIRZDLOBJDI-HQLQTNFXSA-N
• XLogP: 13.80
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.21
LogP ≤ 5	13.80
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-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide (CID 138303655) is (14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide.

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

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

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

The InChIKey is YEHZIRZDLOBJDI-HQLQTNFXSA-N. The full InChI is InChI=1S/C46H87NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,39,41,44-45,48-49H,3-11,13,15,17,19-38,40,42-43H2,1-2H3,(H,47,50)/b14-12-,18-16-,41-39+.

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

(14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide has a molecular weight of 702.21 g/mol, XLogP of 13.80, 40 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-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138303655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).