[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C38H69O10P — CID 134751898

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134751898) has the molecular formula C38H69O10P and a molecular weight of 716.93 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134751898
• Molecular Formula: C38H69O10P
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.46
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35-36,39-40H,3-4,6,8-10,12,14-15,18-34H2,1-2H3,(H,43,44)/b7-5+,13-11+,17-16+/t35-,36+/m0/s1
• InChIKey: NDNLTVYPCHMEQR-MKICDNTISA-N
• XLogP: 9.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	9.22
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 [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134751898) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is NDNLTVYPCHMEQR-MKICDNTISA-N. The full InChI is InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35-36,39-40H,3-4,6,8-10,12,14-15,18-34H2,1-2H3,(H,43,44)/b7-5+,13-11+,17-16+/t35-,36+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 716.93 g/mol, XLogP of 9.22, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134751898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).