[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C35H59O8P — CID 134739758

About [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134739758) has the molecular formula C35H59O8P and a molecular weight of 638.82 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134739758
• Molecular Formula: C35H59O8P
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.39
• IUPAC Name: [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C35H59O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,24-25,33H,3-10,13,16,19,22-23,26-32H2,1-2H3,(H2,38,39,40)/b12-11+,15-14+,18-17+,21-20+,25-24+/t33-/m1/s1
• InChIKey: IWWTTYSPWACNTK-OYVGPTPWSA-N
• XLogP: 9.39
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	9.39
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-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134739758) is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is IWWTTYSPWACNTK-OYVGPTPWSA-N. The full InChI is InChI=1S/C35H59O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,24-25,33H,3-10,13,16,19,22-23,26-32H2,1-2H3,(H2,38,39,40)/b12-11+,15-14+,18-17+,21-20+,25-24+/t33-/m1/s1.

What are the key properties of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 638.82 g/mol, XLogP of 9.39, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134739758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).