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

C71H137NO4 — CID 138234759

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

(Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide (PubChem CID 138234759) has the molecular formula C71H137NO4 and a molecular weight of 1068.88 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide
• PubChem CID: 138234759
• Molecular Formula: C71H137NO4
• Molecular Weight: 1068.88 g/mol
• Exact Mass: 1068.05
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-70(75)71(76)72-68(67-73)69(74)65-63-61-59-57-55-53-51-49-47-45-43-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,55,57,63,65,68-70,73-75H,3-34,37-54,56,58-62,64,66-67H2,1-2H3,(H,72,76)/b36-35-,57-55+,65-63+
• InChIKey: PFRMPBDADFYSEF-GDOSDEHYSA-N
• XLogP: 22.52
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 65
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.88
LogP ≤ 5	22.52
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-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide (CID 138234759) is (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is PFRMPBDADFYSEF-GDOSDEHYSA-N. The full InChI is InChI=1S/C71H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-70(75)71(76)72-68(67-73)69(74)65-63-61-59-57-55-53-51-49-47-45-43-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,55,57,63,65,68-70,73-75H,3-34,37-54,56,58-62,64,66-67H2,1-2H3,(H,72,76)/b36-35-,57-55+,65-63+.

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

(Z)-N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide has a molecular weight of 1068.88 g/mol, XLogP of 22.52, 65 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-dihydroxynonacosa-4,8-dien-2-yl]-2-hydroxydotetracont-21-enamide is sourced from PubChem (CID 138234759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).