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

C38H68O6 — CID 157003496

IUPAC[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-35(39)30-28-32-38(42)44-34-36(40)33-43-37(41)31-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,22,24,26,29,35-36,39-40H,3-16,19-21,23,25,27-28,30-34H2,1-2H3/b18-17+,24-22+,29-26+/t35?,36-/m1/s1
InChIKeyFUTNVCCHQPMBFP-DFABHQJFSA-N
MW620.96 g/mol
LogP9.87
Rot. Bonds32

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

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157003496) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
PubChem CID157003496
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-35(39)30-28-32-38(42)44-34-36(40)33-43-37(41)31-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,22,24,26,29,35-36,39-40H,3-16,19-21,23,25,27-28,30-34H2,1-2H3/b18-17+,24-22+,29-26+/t35?,36-/m1/s1
InChIKeyFUTNVCCHQPMBFP-DFABHQJFSA-N
XLogP9.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 59.87
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-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157002943
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003312
[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003728
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007860
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007238
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157003170
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157002755
[(2S)-2-hydroxy-3-icosanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157004373
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157005600
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157005393
[(2S)-2-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate
CID 157006016
[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157004977

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157003496) is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The canonical SMILES for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (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](O)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The InChIKey is FUTNVCCHQPMBFP-DFABHQJFSA-N. The full InChI is InChI=1S/C38H68O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-35(39)30-28-32-38(42)44-34-36(40)33-43-37(41)31-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,22,24,26,29,35-36,39-40H,3-16,19-21,23,25,27-28,30-34H2,1-2H3/b18-17+,24-22+,29-26+/t35?,36-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 620.96 g/mol, XLogP of 9.87, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157003496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).