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

C50H95NO4 — CID 138219544

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

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide (PubChem CID 138219544) has the molecular formula C50H95NO4 and a molecular weight of 774.31 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide
• PubChem CID: 138219544
• Molecular Formula: C50H95NO4
• Molecular Weight: 774.31 g/mol
• Exact Mass: 773.73
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-47(53)45-50(55)51-48(46-52)49(54)44-42-40-38-35-12-10-8-6-4-2/h12,21-22,35,42,44,47-49,52-54H,3-11,13-20,23-34,36-41,43,45-46H2,1-2H3,(H,51,55)/b22-21-,35-12+,44-42+
• InChIKey: NKDDJGAGHCGXFJ-SSAVOPNZSA-N
• XLogP: 14.33
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.31
LogP ≤ 5	14.33
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-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide (CID 138219544) is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide.

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

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

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

The InChIKey is NKDDJGAGHCGXFJ-SSAVOPNZSA-N. The full InChI is InChI=1S/C50H95NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-47(53)45-50(55)51-48(46-52)49(54)44-42-40-38-35-12-10-8-6-4-2/h12,21-22,35,42,44,47-49,52-54H,3-11,13-20,23-34,36-41,43,45-46H2,1-2H3,(H,51,55)/b22-21-,35-12+,44-42+.

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

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide has a molecular weight of 774.31 g/mol, XLogP of 14.33, 44 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-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138219544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).