[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C34H60O6 — CID 157003110

IUPAC[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H60O6/c1-3-5-7-8-9-10-13-16-19-23-27-33(37)39-29-32(36)30-40-34(38)28-24-20-17-14-11-12-15-18-22-26-31(35)25-21-6-4-2/h6,15,18,21-22,26,31-32,35-36H,3-5,7-14,16-17,19-20,23-25,27-30H2,1-2H3/b18-15+,21-6+,26-22+/t31?,32-/m1/s1
InChIKeyKIOIWMFHPIJUIO-XDDOOGTQSA-N
MW564.85 g/mol
LogP8.31
Rot. Bonds28

About [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 157003110) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
PubChem CID157003110
Molecular FormulaC34H60O6
Molecular Weight564.85 g/mol
Exact Mass564.44
IUPAC Name[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H60O6/c1-3-5-7-8-9-10-13-16-19-23-27-33(37)39-29-32(36)30-40-34(38)28-24-20-17-14-11-12-15-18-22-26-31(35)25-21-6-4-2/h6,15,18,21-22,26,31-32,35-36H,3-5,7-14,16-17,19-20,23-25,27-30H2,1-2H3/b18-15+,21-6+,26-22+/t31?,32-/m1/s1
InChIKeyKIOIWMFHPIJUIO-XDDOOGTQSA-N
XLogP8.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
CID 157004313
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
CID 157004521
[(2R)-3-acetyloxy-2-hydroxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157005144
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157003845
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157003344
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157006807
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157004172
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157004177
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157002970
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157002974
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157004297

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The IUPAC name of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 157003110) is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The canonical SMILES for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The InChIKey is KIOIWMFHPIJUIO-XDDOOGTQSA-N. The full InChI is InChI=1S/C34H60O6/c1-3-5-7-8-9-10-13-16-19-23-27-33(37)39-29-32(36)30-40-34(38)28-24-20-17-14-11-12-15-18-22-26-31(35)25-21-6-4-2/h6,15,18,21-22,26,31-32,35-36H,3-5,7-14,16-17,19-20,23-25,27-30H2,1-2H3/b18-15+,21-6+,26-22+/t31?,32-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 564.85 g/mol, XLogP of 8.31, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 157003110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).