[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C36H63O10P — CID 134779789

About [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134779789) has the molecular formula C36H63O10P and a molecular weight of 686.86 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134779789
• Molecular Formula: C36H63O10P
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.42
• IUPAC Name: [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C36H63O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-21-10-8-6-4-2/h11-12,14-15,17-18,20,22,33-34,37-38H,3-10,13,16,19,21,23-32H2,1-2H3,(H,41,42)/b12-11+,15-14+,18-17+,22-20+/t33-,34+/m1/s1
• InChIKey: XTLZZSCOJSXUBS-DCQFULHDSA-N
• XLogP: 8.21
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134779789) is [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is XTLZZSCOJSXUBS-DCQFULHDSA-N. The full InChI is InChI=1S/C36H63O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-21-10-8-6-4-2/h11-12,14-15,17-18,20,22,33-34,37-38H,3-10,13,16,19,21,23-32H2,1-2H3,(H,41,42)/b12-11+,15-14+,18-17+,22-20+/t33-,34+/m1/s1.

What are the key properties of [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 686.86 g/mol, XLogP of 8.21, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134779789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).