(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide

C41H75NO3 — CID 138222543

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide (PubChem CID 138222543) has the molecular formula C41H75NO3 and a molecular weight of 630.06 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide
• PubChem CID: 138222543
• Molecular Formula: C41H75NO3
• Molecular Weight: 630.06 g/mol
• Exact Mass: 629.57
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCC
• InChI: InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h10,12,21-22,26,28,34,36,39-40,43-44H,3-9,11,13-20,23-25,27,29-33,35,37-38H2,1-2H3,(H,42,45)/b12-10+,22-21-,28-26+,36-34+
• InChIKey: NTPCGLBIIOMDHL-WMIDGGJQSA-N
• XLogP: 11.62
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.06
LogP ≤ 5	11.62
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,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide (CID 138222543) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide?

The InChIKey is NTPCGLBIIOMDHL-WMIDGGJQSA-N. The full InChI is InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h10,12,21-22,26,28,34,36,39-40,43-44H,3-9,11,13-20,23-25,27,29-33,35,37-38H2,1-2H3,(H,42,45)/b12-10+,22-21-,28-26+,36-34+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide has a molecular weight of 630.06 g/mol, XLogP of 11.62, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide is sourced from PubChem (CID 138222543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).