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

C38H62O6 — CID 157005539

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

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157005539) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157005539
• Molecular Formula: C38H62O6
• Molecular Weight: 614.91 g/mol
• Exact Mass: 614.45
• IUPAC Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)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](CO)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C38H62O6/c1-4-6-7-8-18-23-28-35(40)29-24-19-13-11-9-10-12-14-20-25-30-37(41)43-33-36(32-39)44-38(42)31-26-21-16-15-17-22-27-34(3)5-2/h6-7,9-10,13-14,18-20,23-24,29,34-36,39-40H,4-5,8,11-12,15-17,21-22,25-28,30-33H2,1-3H3/b7-6-,10-9-,19-13-,20-14-,23-18-,29-24+/t34?,35?,36-/m0/s1
• InChIKey: CAMYDMSWRFCFRL-STDYCFANSA-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 [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157005539) is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

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

The canonical SMILES for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)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](CO)OC(=O)CCCCCCCCC(C)CC.

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

The InChIKey is CAMYDMSWRFCFRL-STDYCFANSA-N. The full InChI is InChI=1S/C38H62O6/c1-4-6-7-8-18-23-28-35(40)29-24-19-13-11-9-10-12-14-20-25-30-37(41)43-33-36(32-39)44-38(42)31-26-21-16-15-17-22-27-34(3)5-2/h6-7,9-10,13-14,18-20,23-24,29,34-36,39-40H,4-5,8,11-12,15-17,21-22,25-28,30-33H2,1-3H3/b7-6-,10-9-,19-13-,20-14-,23-18-,29-24+/t34?,35?,36-/m0/s1.

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

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-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 [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157005539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).