[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C37H67O11P — CID 156974556

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156974556) has the molecular formula C37H67O11P and a molecular weight of 718.91 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156974556
• Molecular Formula: C37H67O11P
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.44
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C37H67O11P/c1-4-5-6-7-9-14-19-24-33(39)25-20-15-12-17-21-26-36(41)45-30-35(31-47-49(43,44)46-29-34(40)28-38)48-37(42)27-22-16-11-8-10-13-18-23-32(2)3/h9,14,19,24,32,34-35,38,40H,4-8,10-13,15-18,20-23,25-31H2,1-3H3,(H,43,44)/b14-9-,24-19+/t34-,35+/m0/s1
• InChIKey: AKVJPDJDDDNVGR-LKMCADJBSA-N
• XLogP: 8.09
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156974556) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is AKVJPDJDDDNVGR-LKMCADJBSA-N. The full InChI is InChI=1S/C37H67O11P/c1-4-5-6-7-9-14-19-24-33(39)25-20-15-12-17-21-26-36(41)45-30-35(31-47-49(43,44)46-29-34(40)28-38)48-37(42)27-22-16-11-8-10-13-18-23-32(2)3/h9,14,19,24,32,34-35,38,40H,4-8,10-13,15-18,20-23,25-31H2,1-3H3,(H,43,44)/b14-9-,24-19+/t34-,35+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 718.91 g/mol, XLogP of 8.09, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).