[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C35H61O10P — CID 134726178

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134726178) has the molecular formula C35H61O10P and a molecular weight of 672.84 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134726178
• Molecular Formula: C35H61O10P
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.40
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C35H61O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,32-33,36-37H,3-4,6,8-10,12,14,17,20-31H2,1-2H3,(H,40,41)/b7-5+,13-11+,16-15+,19-18+/t32-,33+/m0/s1
• InChIKey: DCPJOUACLXHVEK-LAKILJCGSA-N
• XLogP: 7.82
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	7.82
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 [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134726178) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is DCPJOUACLXHVEK-LAKILJCGSA-N. The full InChI is InChI=1S/C35H61O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,32-33,36-37H,3-4,6,8-10,12,14,17,20-31H2,1-2H3,(H,40,41)/b7-5+,13-11+,16-15+,19-18+/t32-,33+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 672.84 g/mol, XLogP of 7.82, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134726178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).