(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide

C38H71NO3 — CID 134741104

About (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide

(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide (PubChem CID 134741104) has the molecular formula C38H71NO3 and a molecular weight of 589.99 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide
• PubChem CID: 134741104
• Molecular Formula: C38H71NO3
• Molecular Weight: 589.99 g/mol
• Exact Mass: 589.54
• IUPAC Name: (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,23,25,31,33,36-37,40-41H,3-15,17,19-22,24,26-30,32,34-35H2,1-2H3,(H,39,42)/b18-16+,25-23+,33-31+/t36-,37+/m0/s1
• InChIKey: JJAKANVIWHWHMF-DBJMXFOPSA-N
• XLogP: 10.68
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.99
LogP ≤ 5	10.68
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-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide?

The IUPAC name of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide (CID 134741104) is (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide.

What is the SMILES notation for (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide?

The canonical SMILES for (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide is CCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide?

The InChIKey is JJAKANVIWHWHMF-DBJMXFOPSA-N. The full InChI is InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,23,25,31,33,36-37,40-41H,3-15,17,19-22,24,26-30,32,34-35H2,1-2H3,(H,39,42)/b18-16+,25-23+,33-31+/t36-,37+/m0/s1.

What are the key properties of (E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide?

(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide has a molecular weight of 589.99 g/mol, XLogP of 10.68, 32 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-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide is sourced from PubChem (CID 134741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).