[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C34H60O6 — CID 157006807

IUPAC[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (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)CCCCCCCCCC(C)C
InChIInChI=1S/C34H60O6/c1-4-5-18-24-31(35)25-20-15-11-7-6-8-12-16-21-26-33(37)39-28-32(36)29-40-34(38)27-22-17-13-9-10-14-19-23-30(2)3/h5,11,15,18,20,25,30-32,35-36H,4,6-10,12-14,16-17,19,21-24,26-29H2,1-3H3/b15-11+,18-5+,25-20+/t31?,32-/m1/s1
InChIKeyWBOCBBLVYFYDDC-NYWUUPGJSA-N
MW564.85 g/mol
LogP8.16
Rot. Bonds27

About [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 157006807) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
PubChem CID157006807
Molecular FormulaC34H60O6
Molecular Weight564.85 g/mol
Exact Mass564.44
IUPAC Name[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (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)CCCCCCCCCC(C)C
InChIInChI=1S/C34H60O6/c1-4-5-18-24-31(35)25-20-15-11-7-6-8-12-16-21-26-33(37)39-28-32(36)29-40-34(38)27-22-17-13-9-10-14-19-23-30(2)3/h5,11,15,18,20,25,30-32,35-36H,4,6-10,12-14,16-17,19,21-24,26-29H2,1-3H3/b15-11+,18-5+,25-20+/t31?,32-/m1/s1
InChIKeyWBOCBBLVYFYDDC-NYWUUPGJSA-N
XLogP8.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 58.16
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
[(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
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157006790
[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 157008247
[(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157006995
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157007824
[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157008240
[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157008124
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157007530

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The IUPAC name of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 157006807) is [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (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)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The InChIKey is WBOCBBLVYFYDDC-NYWUUPGJSA-N. The full InChI is InChI=1S/C34H60O6/c1-4-5-18-24-31(35)25-20-15-11-7-6-8-12-16-21-26-33(37)39-28-32(36)29-40-34(38)27-22-17-13-9-10-14-19-23-30(2)3/h5,11,15,18,20,25,30-32,35-36H,4,6-10,12-14,16-17,19,21-24,26-29H2,1-3H3/b15-11+,18-5+,25-20+/t31?,32-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 564.85 g/mol, XLogP of 8.16, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 157006807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).