[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C38H69O8P — CID 52928995

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 52928995) has the molecular formula C38H69O8P and a molecular weight of 684.94 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 52928995
• Molecular Formula: C38H69O8P
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.47
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,36H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,19-17-/t36-/m1/s1
• InChIKey: YPQRNSRIDPPWMP-XRHQOUSUSA-N
• XLogP: 11.01
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	11.01
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 52928995) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is YPQRNSRIDPPWMP-XRHQOUSUSA-N. The full InChI is InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,36H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,19-17-/t36-/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 684.94 g/mol, XLogP of 11.01, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 52928995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).