(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide

C60H115NO4 — CID 138297762

About (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide (PubChem CID 138297762) has the molecular formula C60H115NO4 and a molecular weight of 914.58 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide
• PubChem CID: 138297762
• Molecular Formula: C60H115NO4
• Molecular Weight: 914.58 g/mol
• Exact Mass: 913.88
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(63)55-60(65)61-58(56-62)59(64)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,44,46,52,54,57-59,62-64H,3-28,30,32-43,45,47-51,53,55-56H2,1-2H3,(H,61,65)/b31-29-,46-44+,54-52+
• InChIKey: XMGFNSTTZUUZHD-QGERJAJPSA-N
• XLogP: 18.23
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.58
LogP ≤ 5	18.23
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-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide (CID 138297762) is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide?

The InChIKey is XMGFNSTTZUUZHD-QGERJAJPSA-N. The full InChI is InChI=1S/C60H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(63)55-60(65)61-58(56-62)59(64)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,44,46,52,54,57-59,62-64H,3-28,30,32-43,45,47-51,53,55-56H2,1-2H3,(H,61,65)/b31-29-,46-44+,54-52+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide has a molecular weight of 914.58 g/mol, XLogP of 18.23, 54 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-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxytriacont-15-enamide is sourced from PubChem (CID 138297762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).