[(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C35H56O6 — CID 157002670

About [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 157002670) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 157002670
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C35H56O6/c1-3-5-7-9-11-12-13-14-15-16-18-19-22-26-32(36)27-23-21-25-29-35(39)41-31-33(37)30-40-34(38)28-24-20-17-10-8-6-4-2/h5,7,11-12,14-15,18-19,21-23,26,32-33,36-37H,3-4,6,8-10,13,16-17,20,24-25,27-31H2,1-2H3/b7-5-,12-11-,15-14-,19-18-,23-21-,26-22-/t32?,33-/m1/s1
• InChIKey: ZGYIUHAFHZVMRK-PPEGXNPVSA-N
• XLogP: 8.02
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	8.02
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)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 157002670) is [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is ZGYIUHAFHZVMRK-PPEGXNPVSA-N. The full InChI is InChI=1S/C35H56O6/c1-3-5-7-9-11-12-13-14-15-16-18-19-22-26-32(36)27-23-21-25-29-35(39)41-31-33(37)30-40-34(38)28-24-20-17-10-8-6-4-2/h5,7,11-12,14-15,18-19,21-23,26,32-33,36-37H,3-4,6,8-10,13,16-17,20,24-25,27-31H2,1-2H3/b7-5-,12-11-,15-14-,19-18-,23-21-,26-22-/t32?,33-/m1/s1.

What are the key properties of [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 572.83 g/mol, XLogP of 8.02, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 157002670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).