[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C36H60O6 — CID 157005499

About [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157005499) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157005499
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC
• InChI: InChI=1S/C36H60O6/c1-4-32(3)26-22-18-16-17-21-25-29-36(40)42-34(30-37)31-41-35(39)28-24-20-15-13-11-9-7-6-8-10-12-14-19-23-27-33(38)5-2/h7-10,13-15,19,23,27,32-34,37-38H,4-6,11-12,16-18,20-22,24-26,28-31H2,1-3H3/b9-7-,10-8-,15-13-,19-14-,27-23+/t32?,33-,34-/m0/s1
• InChIKey: UUPSIVRVJSEAEV-ITLFYKJBSA-N
• XLogP: 8.49
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	8.49
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)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157005499) is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCC(C)CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is UUPSIVRVJSEAEV-ITLFYKJBSA-N. The full InChI is InChI=1S/C36H60O6/c1-4-32(3)26-22-18-16-17-21-25-29-36(40)42-34(30-37)31-41-35(39)28-24-20-15-13-11-9-7-6-8-10-12-14-19-23-27-33(38)5-2/h7-10,13-15,19,23,27,32-34,37-38H,4-6,11-12,16-18,20-22,24-26,28-31H2,1-3H3/b9-7-,10-8-,15-13-,19-14-,27-23+/t32?,33-,34-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 588.87 g/mol, XLogP of 8.49, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).