[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate

C38H67O9P — CID 156970261

About [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156970261) has the molecular formula C38H67O9P and a molecular weight of 698.92 g/mol. Its IUPAC name is [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156970261
• Molecular Formula: C38H67O9P
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.45
• IUPAC Name: [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC
• InChI: InChI=1S/C38H67O9P/c1-4-34(3)28-24-20-16-14-15-18-22-26-30-37(40)45-32-36(33-46-48(42,43)44)47-38(41)31-27-23-19-13-11-9-7-6-8-10-12-17-21-25-29-35(39)5-2/h7-10,13,17,19,21,34-36,39H,4-6,11-12,14-16,18,20,22-33H2,1-3H3,(H2,42,43,44)/b9-7-,10-8-,19-13-,21-17-/t34?,35-,36-/m1/s1
• InChIKey: XAWHAIVPEVVWTM-ZSPQYUENSA-N
• XLogP: 9.61
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	9.61
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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 156970261) is [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC.

What is the InChIKey of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is XAWHAIVPEVVWTM-ZSPQYUENSA-N. The full InChI is InChI=1S/C38H67O9P/c1-4-34(3)28-24-20-16-14-15-18-22-26-30-37(40)45-32-36(33-46-48(42,43)44)47-38(41)31-27-23-19-13-11-9-7-6-8-10-12-17-21-25-29-35(39)5-2/h7-10,13,17,19,21,34-36,39H,4-6,11-12,14-16,18,20,22-33H2,1-3H3,(H2,42,43,44)/b9-7-,10-8-,19-13-,21-17-/t34?,35-,36-/m1/s1.

What are the key properties of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 698.92 g/mol, XLogP of 9.61, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156970261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).