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

C58H111NO4 — CID 138129271

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

(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide (PubChem CID 138129271) has the molecular formula C58H111NO4 and a molecular weight of 886.53 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide
• PubChem CID: 138129271
• Molecular Formula: C58H111NO4
• Molecular Weight: 886.53 g/mol
• Exact Mass: 885.85
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C58H111NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h25-26,42,44,50,52,55-57,60-62H,3-24,27-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b26-25-,44-42+,52-50+
• InChIKey: BQCBECJVIWZGTC-YZAVGQIDSA-N
• XLogP: 17.45
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 52
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.53
LogP ≤ 5	17.45
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-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide (CID 138129271) is (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide is CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

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

The InChIKey is BQCBECJVIWZGTC-YZAVGQIDSA-N. The full InChI is InChI=1S/C58H111NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h25-26,42,44,50,52,55-57,60-62H,3-24,27-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b26-25-,44-42+,52-50+.

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

(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide has a molecular weight of 886.53 g/mol, XLogP of 17.45, 52 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-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).