N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide

C65H127NO4 — CID 138163365

About N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide

N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide (PubChem CID 138163365) has the molecular formula C65H127NO4 and a molecular weight of 986.73 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide
• PubChem CID: 138163365
• Molecular Formula: C65H127NO4
• Molecular Weight: 986.73 g/mol
• Exact Mass: 985.98
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-62(68)60-65(70)66-63(61-67)64(69)59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,51,57,59,62-64,67-69H,3-48,50,52-56,58,60-61H2,1-2H3,(H,66,70)/b51-49+,59-57+
• InChIKey: GRNACBMTUXCLKC-IGRDWIJNSA-N
• XLogP: 20.40
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 60
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.73
LogP ≤ 5	20.40
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 N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide (CID 138163365) is N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide.

What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide?

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide is CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide?

The InChIKey is GRNACBMTUXCLKC-IGRDWIJNSA-N. The full InChI is InChI=1S/C65H127NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-62(68)60-65(70)66-63(61-67)64(69)59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,51,57,59,62-64,67-69H,3-48,50,52-56,58,60-61H2,1-2H3,(H,66,70)/b51-49+,59-57+.

What are the key properties of N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide?

N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide has a molecular weight of 986.73 g/mol, XLogP of 20.40, 60 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide is sourced from PubChem (CID 138163365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).