[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C36H62O6 — CID 157005414

About [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 157005414) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 157005414
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C36H62O6/c1-4-6-7-8-16-21-26-33(38)27-22-17-11-9-10-12-19-24-29-36(40)42-34(30-37)31-41-35(39)28-23-18-14-13-15-20-25-32(3)5-2/h10-12,16-17,21-22,27,32-34,37-38H,4-9,13-15,18-20,23-26,28-31H2,1-3H3/b12-10-,17-11-,21-16-,27-22+/t32?,33-,34-/m0/s1
• InChIKey: AVQIQZITIJIPQP-YMQQKRNASA-N
• XLogP: 8.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 157005414) is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is AVQIQZITIJIPQP-YMQQKRNASA-N. The full InChI is InChI=1S/C36H62O6/c1-4-6-7-8-16-21-26-33(38)27-22-17-11-9-10-12-19-24-29-36(40)42-34(30-37)31-41-35(39)28-23-18-14-13-15-20-25-32(3)5-2/h10-12,16-17,21-22,27,32-34,37-38H,4-9,13-15,18-20,23-26,28-31H2,1-3H3/b12-10-,17-11-,21-16-,27-22+/t32?,33-,34-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 590.89 g/mol, XLogP of 8.72, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 157005414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).