[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C36H62O7 — CID 157006769

About [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157006769) has the molecular formula C36H62O7 and a molecular weight of 606.89 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157006769
• Molecular Formula: C36H62O7
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.45
• IUPAC Name: [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C36H62O7/c1-4-5-16-23-32(38)24-18-13-9-7-10-14-19-25-33(39)26-21-28-35(40)42-30-34(29-37)43-36(41)27-20-15-11-6-8-12-17-22-31(2)3/h9-10,13-14,18-19,24-25,31-34,37-39H,4-8,11-12,15-17,20-23,26-30H2,1-3H3/b13-9-,14-10-,24-18+,25-19+/t32-,33-,34-/m0/s1
• InChIKey: CITKGGKXUPHYSW-PBCMLPANSA-N
• XLogP: 7.69
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157006769) is [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is CITKGGKXUPHYSW-PBCMLPANSA-N. The full InChI is InChI=1S/C36H62O7/c1-4-5-16-23-32(38)24-18-13-9-7-10-14-19-25-33(39)26-21-28-35(40)42-30-34(29-37)43-36(41)27-20-15-11-6-8-12-17-22-31(2)3/h9-10,13-14,18-19,24-25,31-34,37-39H,4-8,11-12,15-17,20-23,26-30H2,1-3H3/b13-9-,14-10-,24-18+,25-19+/t32-,33-,34-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 606.89 g/mol, XLogP of 7.69, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157006769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).