(9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide

C40H73NO3 — CID 134744725

About (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide

(9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide (PubChem CID 134744725) has the molecular formula C40H73NO3 and a molecular weight of 616.03 g/mol. Its IUPAC name is (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide
• PubChem CID: 134744725
• Molecular Formula: C40H73NO3
• Molecular Weight: 616.03 g/mol
• Exact Mass: 615.56
• IUPAC Name: (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C40H73NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,33,35,38-39,42-43H,3-11,13,15-17,19-20,22-24,26,28-32,34,36-37H2,1-2H3,(H,41,44)/b14-12+,21-18+,27-25+,35-33+/t38-,39+/m0/s1
• InChIKey: KQCILZYTSYPRIY-OHNGXKKVSA-N
• XLogP: 11.23
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.03
LogP ≤ 5	11.23
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 (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide?

The IUPAC name of (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide (CID 134744725) is (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide?

The InChIKey is KQCILZYTSYPRIY-OHNGXKKVSA-N. The full InChI is InChI=1S/C40H73NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,33,35,38-39,42-43H,3-11,13,15-17,19-20,22-24,26,28-32,34,36-37H2,1-2H3,(H,41,44)/b14-12+,21-18+,27-25+,35-33+/t38-,39+/m0/s1.

What are the key properties of (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide?

(9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide has a molecular weight of 616.03 g/mol, XLogP of 11.23, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,12E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 134744725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).