[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

C44H85O8P — CID 52929097

About [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate (PubChem CID 52929097) has the molecular formula C44H85O8P and a molecular weight of 773.13 g/mol. Its IUPAC name is [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
• PubChem CID: 52929097
• Molecular Formula: C44H85O8P
• Molecular Weight: 773.13 g/mol
• Exact Mass: 772.60
• IUPAC Name: [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20,24,42H,3-19,21-23,25-41H2,1-2H3,(H2,47,48,49)/b24-20-/t42-/m1/s1
• InChIKey: XGBVCVYQXLMFFH-MLIYJITJSA-N
• XLogP: 13.80
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.13
LogP ≤ 5	13.80
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-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate (CID 52929097) is [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The InChIKey is XGBVCVYQXLMFFH-MLIYJITJSA-N. The full InChI is InChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20,24,42H,3-19,21-23,25-41H2,1-2H3,(H2,47,48,49)/b24-20-/t42-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate has a molecular weight of 773.13 g/mol, XLogP of 13.80, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate is sourced from PubChem (CID 52929097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).