(Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide

C50H95NO3 — CID 138133914

About (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide (PubChem CID 138133914) has the molecular formula C50H95NO3 and a molecular weight of 758.31 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide
• PubChem CID: 138133914
• Molecular Formula: C50H95NO3
• Molecular Weight: 758.31 g/mol
• Exact Mass: 757.73
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h25-26,35,37,43,45,48-49,52-53H,3-24,27-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b26-25-,37-35+,45-43+
• InChIKey: CEBIXZMRVZRDBJ-FQQINAIDSA-N
• XLogP: 15.36
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.31
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide (CID 138133914) is (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide?

The InChIKey is CEBIXZMRVZRDBJ-FQQINAIDSA-N. The full InChI is InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h25-26,35,37,43,45,48-49,52-53H,3-24,27-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b26-25-,37-35+,45-43+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide has a molecular weight of 758.31 g/mol, XLogP of 15.36, 44 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]nonacos-14-enamide is sourced from PubChem (CID 138133914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).