[(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C39H64O6 — CID 157006995

About [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157006995) has the molecular formula C39H64O6 and a molecular weight of 628.94 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157006995
• Molecular Formula: C39H64O6
• Molecular Weight: 628.94 g/mol
• Exact Mass: 628.47
• IUPAC Name: [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C39H64O6/c1-4-5-6-7-19-24-29-36(40)30-25-20-15-10-8-9-11-16-21-26-31-38(42)44-33-37(41)34-45-39(43)32-27-22-17-13-12-14-18-23-28-35(2)3/h5-6,8-9,15-16,19-21,24-25,30,35-37,40-41H,4,7,10-14,17-18,22-23,26-29,31-34H2,1-3H3/b6-5-,9-8-,20-15-,21-16-,24-19-,30-25+/t36?,37-/m1/s1
• InChIKey: FDFFETFHPVBVOL-BZOKWBCOSA-N
• XLogP: 9.44
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.94
LogP ≤ 5	9.44
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)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157006995) is [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is FDFFETFHPVBVOL-BZOKWBCOSA-N. The full InChI is InChI=1S/C39H64O6/c1-4-5-6-7-19-24-29-36(40)30-25-20-15-10-8-9-11-16-21-26-31-38(42)44-33-37(41)34-45-39(43)32-27-22-17-13-12-14-18-23-28-35(2)3/h5-6,8-9,15-16,19-21,24-25,30,35-37,40-41H,4,7,10-14,17-18,22-23,26-29,31-34H2,1-3H3/b6-5-,9-8-,20-15-,21-16-,24-19-,30-25+/t36?,37-/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 628.94 g/mol, XLogP of 9.44, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157006995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).