[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C41H68O5 — CID 53478127

About [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 53478127) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 53478127
• Molecular Formula: C41H68O5
• Molecular Weight: 640.99 g/mol
• Exact Mass: 640.51
• IUPAC Name: [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,39,42H,3-10,15-16,20,23,26,28-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m0/s1
• InChIKey: VWGFGLPCXOADGD-ZQYHGOPLSA-N
• XLogP: 11.39
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	11.39
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)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 53478127) is [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is VWGFGLPCXOADGD-ZQYHGOPLSA-N. The full InChI is InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,39,42H,3-10,15-16,20,23,26,28-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 640.99 g/mol, XLogP of 11.39, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 53478127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).