[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C42H77O10P — CID 138136335

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138136335) has the molecular formula C42H77O10P and a molecular weight of 773.04 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138136335
• Molecular Formula: C42H77O10P
• Molecular Weight: 773.04 g/mol
• Exact Mass: 772.53
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,39-40,43-44H,3-4,6,8-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-
• InChIKey: CLWMQONPFNUMKX-SVNQLWEDSA-N
• XLogP: 10.78
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.04
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138136335) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is CLWMQONPFNUMKX-SVNQLWEDSA-N. The full InChI is InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,39-40,43-44H,3-4,6,8-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 773.04 g/mol, XLogP of 10.78, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138136335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).