[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C41H70O6 — CID 157004015

About [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 157004015) has the molecular formula C41H70O6 and a molecular weight of 659.01 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 157004015
• Molecular Formula: C41H70O6
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.52
• IUPAC Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H70O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(45)47-39(36-42)37-46-40(44)35-31-33-38(43)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,39,42H,3-11,13,15-18,20,22-24,26,28,30-31,33-37H2,1-2H3/b14-12-,21-19-,27-25-,32-29+/t39-/m0/s1
• InChIKey: GDUHYBUHCIGTBG-XQESUGTASA-N
• XLogP: 11.02
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 157004015) is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is GDUHYBUHCIGTBG-XQESUGTASA-N. The full InChI is InChI=1S/C41H70O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(45)47-39(36-42)37-46-40(44)35-31-33-38(43)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,39,42H,3-11,13,15-18,20,22-24,26,28,30-31,33-37H2,1-2H3/b14-12-,21-19-,27-25-,32-29+/t39-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 659.01 g/mol, XLogP of 11.02, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157004015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).