[(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C35H61O9P — CID 156970671

About [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156970671) has the molecular formula C35H61O9P and a molecular weight of 656.84 g/mol. Its IUPAC name is [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156970671
• Molecular Formula: C35H61O9P
• Molecular Weight: 656.84 g/mol
• Exact Mass: 656.41
• IUPAC Name: [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C35H61O9P/c1-32(2)26-22-18-15-16-19-23-27-34(37)42-30-33(31-43-45(39,40)41)44-35(38)28-24-20-14-12-10-8-6-4-3-5-7-9-11-13-17-21-25-29-36/h3,5-6,8-9,11-12,14,32-33,36H,4,7,10,13,15-31H2,1-2H3,(H2,39,40,41)/b5-3-,8-6-,11-9-,14-12-/t33-/m1/s1
• InChIKey: HQPKBEJUVIXDOA-ZGGZKPQJSA-N
• XLogP: 8.45
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.84
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156970671) is [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is HQPKBEJUVIXDOA-ZGGZKPQJSA-N. The full InChI is InChI=1S/C35H61O9P/c1-32(2)26-22-18-15-16-19-23-27-34(37)42-30-33(31-43-45(39,40)41)44-35(38)28-24-20-14-12-10-8-6-4-3-5-7-9-11-13-17-21-25-29-36/h3,5-6,8-9,11-12,14,32-33,36H,4,7,10,13,15-31H2,1-2H3,(H2,39,40,41)/b5-3-,8-6-,11-9-,14-12-/t33-/m1/s1.

What are the key properties of [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 656.84 g/mol, XLogP of 8.45, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156970671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).