(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide

C62H119NO4 — CID 138185254

About (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide (PubChem CID 138185254) has the molecular formula C62H119NO4 and a molecular weight of 942.64 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide
• PubChem CID: 138185254
• Molecular Formula: C62H119NO4
• Molecular Weight: 942.64 g/mol
• Exact Mass: 941.91
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H119NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-59(65)57-62(67)63-60(58-64)61(66)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h28-29,46,48,54,56,59-61,64-66H,3-27,30-45,47,49-53,55,57-58H2,1-2H3,(H,63,67)/b29-28-,48-46+,56-54+
• InChIKey: JHQZLFXCAMVDEJ-HIGSCGAWSA-N
• XLogP: 19.01
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 56
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.64
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide (CID 138185254) is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide?

The InChIKey is JHQZLFXCAMVDEJ-HIGSCGAWSA-N. The full InChI is InChI=1S/C62H119NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-59(65)57-62(67)63-60(58-64)61(66)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h28-29,46,48,54,56,59-61,64-66H,3-27,30-45,47,49-53,55,57-58H2,1-2H3,(H,63,67)/b29-28-,48-46+,56-54+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide has a molecular weight of 942.64 g/mol, XLogP of 19.01, 56 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138185254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).