[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C38H62O6 — CID 157006790

About [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 157006790) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 157006790
• Molecular Formula: C38H62O6
• Molecular Weight: 614.91 g/mol
• Exact Mass: 614.45
• IUPAC Name: [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C38H62O6/c1-4-5-22-28-35(39)29-24-19-15-11-9-7-6-8-10-12-16-20-25-30-37(41)43-32-36(40)33-44-38(42)31-26-21-17-13-14-18-23-27-34(2)3/h5,7-10,15-16,19-20,22,24,29,34-36,39-40H,4,6,11-14,17-18,21,23,25-28,30-33H2,1-3H3/b9-7-,10-8-,19-15+,20-16-,22-5-,29-24+/t35?,36-/m0/s1
• InChIKey: DJELYRZPNLRTLR-GBBKKVOTSA-N
• XLogP: 9.05
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.91
LogP ≤ 5	9.05
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 [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 157006790) is [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is DJELYRZPNLRTLR-GBBKKVOTSA-N. The full InChI is InChI=1S/C38H62O6/c1-4-5-22-28-35(39)29-24-19-15-11-9-7-6-8-10-12-16-20-25-30-37(41)43-32-36(40)33-44-38(42)31-26-21-17-13-14-18-23-27-34(2)3/h5,7-10,15-16,19-20,22,24,29,34-36,39-40H,4,6,11-14,17-18,21,23,25-28,30-33H2,1-3H3/b9-7-,10-8-,19-15+,20-16-,22-5-,29-24+/t35?,36-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 614.91 g/mol, XLogP of 9.05, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 157006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).