(12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide

C62H117NO3 — CID 164510330

About (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide

(12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide (PubChem CID 164510330) has the molecular formula C62H117NO3 and a molecular weight of 924.62 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide.

Molecular Properties

• Compound Name: (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide
• PubChem CID: 164510330
• Molecular Formula: C62H117NO3
• Molecular Weight: 924.62 g/mol
• Exact Mass: 923.90
• IUPAC Name: (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H117NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-61(65)60(59-64)63-62(66)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,37,60-61,64-65H,3-5,7,9-11,13,15-17,19,21-23,25-36,38-59H2,1-2H3,(H,63,66)/b8-6-,14-12-,20-18-,37-24-
• InChIKey: ZZMUUPODIUMWGB-KLNDFTKHSA-N
• XLogP: 19.81
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 55
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.62
LogP ≤ 5	19.81
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 (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide?

The IUPAC name of (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide (CID 164510330) is (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide.

What is the SMILES notation for (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide?

The canonical SMILES for (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide?

The InChIKey is ZZMUUPODIUMWGB-KLNDFTKHSA-N. The full InChI is InChI=1S/C62H117NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-61(65)60(59-64)63-62(66)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,37,60-61,64-65H,3-5,7,9-11,13,15-17,19,21-23,25-36,38-59H2,1-2H3,(H,63,66)/b8-6-,14-12-,20-18-,37-24-.

What are the key properties of (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide?

(12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide has a molecular weight of 924.62 g/mol, XLogP of 19.81, 55 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide is sourced from PubChem (CID 164510330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).