[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C36H62O5 — CID 131801731

About [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 131801731) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 131801731
• Molecular Formula: C36H62O5
• Molecular Weight: 574.89 g/mol
• Exact Mass: 574.46
• IUPAC Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34,37H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3/b7-5-,13-11-,18-17-,23-21-/t34-/m1/s1
• InChIKey: KBJNLOFREYBAHR-UZIPXBRASA-N
• XLogP: 9.89
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.89
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 131801731) is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is KBJNLOFREYBAHR-UZIPXBRASA-N. The full InChI is InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34,37H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3/b7-5-,13-11-,18-17-,23-21-/t34-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 574.89 g/mol, XLogP of 9.89, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 131801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).