[(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate

C42H76O5 — CID 134751441

About [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate

[(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate (PubChem CID 134751441) has the molecular formula C42H76O5 and a molecular weight of 661.07 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate
• PubChem CID: 134751441
• Molecular Formula: C42H76O5
• Molecular Weight: 661.07 g/mol
• Exact Mass: 660.57
• IUPAC Name: [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,40,43H,3-5,7,9-11,13,15-17,19-21,23-39H2,1-2H3/b8-6+,14-12+,22-18+/t40-/m0/s1
• InChIKey: MZPJODVABDVIEI-IJTVVABJSA-N
• XLogP: 12.45
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.07
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate (CID 134751441) is [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate?

The InChIKey is MZPJODVABDVIEI-IJTVVABJSA-N. The full InChI is InChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,40,43H,3-5,7,9-11,13,15-17,19-21,23-39H2,1-2H3/b8-6+,14-12+,22-18+/t40-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate?

[(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate has a molecular weight of 661.07 g/mol, XLogP of 12.45, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134751441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).