[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C35H63O9P — CID 165301791

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 165301791) has the molecular formula C35H63O9P and a molecular weight of 658.85 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 165301791
• Molecular Formula: C35H63O9P
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.42
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C35H63O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35(38)44-34(32-43-45(39,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-14-12-10-8-6-4-2/h5,7,11,13,16-17,21,23,33-34,36-37H,3-4,6,8-10,12,14-15,18-20,22,24-32H2,1-2H3,(H,39,40)/b7-5-,13-11-,17-16-,23-21-
• InChIKey: UGMAWTMEAZSAAX-RNNCBYFWSA-N
• XLogP: 8.30
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 165301791) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is UGMAWTMEAZSAAX-RNNCBYFWSA-N. The full InChI is InChI=1S/C35H63O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35(38)44-34(32-43-45(39,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-14-12-10-8-6-4-2/h5,7,11,13,16-17,21,23,33-34,36-37H,3-4,6,8-10,12,14-15,18-20,22,24-32H2,1-2H3,(H,39,40)/b7-5-,13-11-,17-16-,23-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 658.85 g/mol, XLogP of 8.30, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 165301791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).