[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate

C41H74O6 — CID 157004521

IUPAC[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(44)46-36-39(43)37-47-41(45)35-31-27-24-21-18-19-22-25-29-33-38(42)32-28-6-4-2/h6,22,25,28-29,33,38-39,42-43H,3-5,7-21,23-24,26-27,30-32,34-37H2,1-2H3/b25-22+,28-6+,33-29+/t38?,39-/m0/s1
InChIKeyJFFXMQPVXGSRLC-HJNJDKRUSA-N
MW663.04 g/mol
LogP11.04
Rot. Bonds35

About [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate

[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate (PubChem CID 157004521) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
PubChem CID157004521
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(44)46-36-39(43)37-47-41(45)35-31-27-24-21-18-19-22-25-29-33-38(42)32-28-6-4-2/h6,22,25,28-29,33,38-39,42-43H,3-5,7-21,23-24,26-27,30-32,34-37H2,1-2H3/b25-22+,28-6+,33-29+/t38?,39-/m0/s1
InChIKeyJFFXMQPVXGSRLC-HJNJDKRUSA-N
XLogP11.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 511.04
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-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003110
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(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
[(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
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157006807
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157002974
[(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157002670

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate (CID 157004521) is [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate?
The InChIKey is JFFXMQPVXGSRLC-HJNJDKRUSA-N. The full InChI is InChI=1S/C41H74O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(44)46-36-39(43)37-47-41(45)35-31-27-24-21-18-19-22-25-29-33-38(42)32-28-6-4-2/h6,22,25,28-29,33,38-39,42-43H,3-5,7-21,23-24,26-27,30-32,34-37H2,1-2H3/b25-22+,28-6+,33-29+/t38?,39-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate?
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate has a molecular weight of 663.04 g/mol, XLogP of 11.04, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate is sourced from PubChem (CID 157004521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).