(11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide

C56H107NO3 — CID 138217046

About (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide

(11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide (PubChem CID 138217046) has the molecular formula C56H107NO3 and a molecular weight of 842.48 g/mol. Its IUPAC name is (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide
• PubChem CID: 138217046
• Molecular Formula: C56H107NO3
• Molecular Weight: 842.48 g/mol
• Exact Mass: 841.83
• IUPAC Name: (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-55(59)54(53-58)57-56(60)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,32,34,49,51,54-55,58-59H,3-23,25,27-31,33,35-48,50,52-53H2,1-2H3,(H,57,60)/b26-24-,34-32-,51-49+
• InChIKey: NCEFNRJGZWWTJY-XOHALFHDSA-N
• XLogP: 17.70
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.48
LogP ≤ 5	17.70
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 (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide (CID 138217046) is (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide?

The InChIKey is NCEFNRJGZWWTJY-XOHALFHDSA-N. The full InChI is InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-55(59)54(53-58)57-56(60)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,32,34,49,51,54-55,58-59H,3-23,25,27-31,33,35-48,50,52-53H2,1-2H3,(H,57,60)/b26-24-,34-32-,51-49+.

What are the key properties of (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide?

(11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide has a molecular weight of 842.48 g/mol, XLogP of 17.70, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide is sourced from PubChem (CID 138217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).