(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide

C39H73NO4 — CID 138186513

About (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide (PubChem CID 138186513) has the molecular formula C39H73NO4 and a molecular weight of 620.02 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide
• PubChem CID: 138186513
• Molecular Formula: C39H73NO4
• Molecular Weight: 620.02 g/mol
• Exact Mass: 619.55
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C39H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(43)39(44)40-36(35-41)37(42)33-31-29-27-25-12-10-8-6-4-2/h12,20-21,25,31,33,36-38,41-43H,3-11,13-19,22-24,26-30,32,34-35H2,1-2H3,(H,40,44)/b21-20-,25-12+,33-31+
• InChIKey: JLQWQYBNAKLXPL-XZCHMFEZSA-N
• XLogP: 10.04
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.02
LogP ≤ 5	10.04
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]-2-hydroxypentacos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide (CID 138186513) is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide is CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide?

The InChIKey is JLQWQYBNAKLXPL-XZCHMFEZSA-N. The full InChI is InChI=1S/C39H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(43)39(44)40-36(35-41)37(42)33-31-29-27-25-12-10-8-6-4-2/h12,20-21,25,31,33,36-38,41-43H,3-11,13-19,22-24,26-30,32,34-35H2,1-2H3,(H,40,44)/b21-20-,25-12+,33-31+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-2-hydroxypentacos-11-enamide has a molecular weight of 620.02 g/mol, XLogP of 10.04, 33 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]-2-hydroxypentacos-11-enamide is sourced from PubChem (CID 138186513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).