[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C40H72O6 — CID 157005989

IUPAC[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C40H72O6/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-37(42)31-28-33-40(44)46-38(34-41)35-45-39(43)32-27-24-21-18-15-14-16-19-22-25-29-36(3)5-2/h12-13,20,23,26,30,36-38,41-42H,4-11,14-19,21-22,24-25,27-29,31-35H2,1-3H3/b13-12+,23-20+,30-26+/t36?,37?,38-/m0/s1
InChIKeyAGGTZTLEBYVQII-HAUREOELSA-N
MW649.01 g/mol
LogP10.50
Rot. Bonds33

About [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157005989) has the molecular formula C40H72O6 and a molecular weight of 649.01 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
PubChem CID157005989
Molecular FormulaC40H72O6
Molecular Weight649.01 g/mol
Exact Mass648.53
IUPAC Name[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C40H72O6/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-37(42)31-28-33-40(44)46-38(34-41)35-45-39(43)32-27-24-21-18-15-14-16-19-22-25-29-36(3)5-2/h12-13,20,23,26,30,36-38,41-42H,4-11,14-19,21-22,24-25,27-29,31-35H2,1-3H3/b13-12+,23-20+,30-26+/t36?,37?,38-/m0/s1
InChIKeyAGGTZTLEBYVQII-HAUREOELSA-N
XLogP10.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 510.50
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-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157005826
[(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-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 157005414
[(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-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
CID 157006046
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157005499
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157002657

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157005989) is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The InChIKey is AGGTZTLEBYVQII-HAUREOELSA-N. The full InChI is InChI=1S/C40H72O6/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-37(42)31-28-33-40(44)46-38(34-41)35-45-39(43)32-27-24-21-18-15-14-16-19-22-25-29-36(3)5-2/h12-13,20,23,26,30,36-38,41-42H,4-11,14-19,21-22,24-25,27-29,31-35H2,1-3H3/b13-12+,23-20+,30-26+/t36?,37?,38-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 649.01 g/mol, XLogP of 10.50, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157005989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).