[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C42H76O6 — CID 157004327

IUPAC[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-42(46)48-40(37-43)38-47-41(45)36-32-34-39(44)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,26,28,30,33,39-40,43-44H,3-19,21,23-25,27,29,31-32,34-38H2,1-2H3/b22-20+,28-26+,33-30+/t39?,40-/m0/s1
InChIKeyJVGUUTIVIXGAJA-KUWWPJPTSA-N
MW677.06 g/mol
LogP11.43
Rot. Bonds36

About [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157004327) has the molecular formula C42H76O6 and a molecular weight of 677.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
PubChem CID157004327
Molecular FormulaC42H76O6
Molecular Weight677.06 g/mol
Exact Mass676.56
IUPAC Name[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-42(46)48-40(37-43)38-47-41(45)36-32-34-39(44)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,26,28,30,33,39-40,43-44H,3-19,21,23-25,27,29,31-32,34-38H2,1-2H3/b22-20+,28-26+,33-30+/t39?,40-/m0/s1
InChIKeyJVGUUTIVIXGAJA-KUWWPJPTSA-N
XLogP11.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.06
LogP ≤ 511.43
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)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007237
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007858
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007859
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157007052
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157005989
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157002657
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157007695
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157005302
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157004262
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157005826
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157003626

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157004327) is [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The InChIKey is JVGUUTIVIXGAJA-KUWWPJPTSA-N. The full InChI is InChI=1S/C42H76O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-42(46)48-40(37-43)38-47-41(45)36-32-34-39(44)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,26,28,30,33,39-40,43-44H,3-19,21,23-25,27,29,31-32,34-38H2,1-2H3/b22-20+,28-26+,33-30+/t39?,40-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 677.06 g/mol, XLogP of 11.43, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157004327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).