(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide

C46H87NO3 — CID 134778990

About (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide

(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide (PubChem CID 134778990) has the molecular formula C46H87NO3 and a molecular weight of 702.21 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide
• PubChem CID: 134778990
• Molecular Formula: C46H87NO3
• Molecular Weight: 702.21 g/mol
• Exact Mass: 701.67
• IUPAC Name: (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C46H87NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,31,33,39,41,44-45,48-49H,3-16,18,20-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b19-17+,33-31+,41-39+/t44-,45+/m0/s1
• InChIKey: XMIFNUCFQRPXAD-XJAISRMUSA-N
• XLogP: 13.80
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.21
LogP ≤ 5	13.80
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 (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide?

The IUPAC name of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide (CID 134778990) is (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide.

What is the SMILES notation for (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide?

The canonical SMILES for (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide?

The InChIKey is XMIFNUCFQRPXAD-XJAISRMUSA-N. The full InChI is InChI=1S/C46H87NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,31,33,39,41,44-45,48-49H,3-16,18,20-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b19-17+,33-31+,41-39+/t44-,45+/m0/s1.

What are the key properties of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide?

(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide has a molecular weight of 702.21 g/mol, XLogP of 13.80, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide is sourced from PubChem (CID 134778990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).