[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate

C35H65O10P — CID 134772080

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134772080) has the molecular formula C35H65O10P and a molecular weight of 676.87 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134772080
• Molecular Formula: C35H65O10P
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.43
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-12-10-8-6-4-2/h21-22,24,26,32-33,36-37H,3-20,23,25,27-31H2,1-2H3,(H,40,41)/b22-21+,26-24+/t32-,33+/m1/s1
• InChIKey: UXUVIKAWEYNSAF-SHZBUVJWSA-N
• XLogP: 8.27
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	8.27
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134772080) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is UXUVIKAWEYNSAF-SHZBUVJWSA-N. The full InChI is InChI=1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-12-10-8-6-4-2/h21-22,24,26,32-33,36-37H,3-20,23,25,27-31H2,1-2H3,(H,40,41)/b22-21+,26-24+/t32-,33+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 676.87 g/mol, XLogP of 8.27, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134772080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).