[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C32H57O8P — CID 134783990

About [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134783990) has the molecular formula C32H57O8P and a molecular weight of 600.77 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134783990
• Molecular Formula: C32H57O8P
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.38
• IUPAC Name: [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C32H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,30H,3-4,6,8-10,12,14,17-29H2,1-2H3,(H2,35,36,37)/b7-5+,13-11+,16-15+/t30-/m1/s1
• InChIKey: ZGIWJGHDDFZHFT-GMMMPXINSA-N
• XLogP: 8.67
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	8.67
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)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134783990) is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is ZGIWJGHDDFZHFT-GMMMPXINSA-N. The full InChI is InChI=1S/C32H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,30H,3-4,6,8-10,12,14,17-29H2,1-2H3,(H2,35,36,37)/b7-5+,13-11+,16-15+/t30-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 600.77 g/mol, XLogP of 8.67, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134783990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).