[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C34H60O6 — CID 157005559

IUPAC[(2S)-3-hydroxy-2-(10-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](CO)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C34H60O6/c1-4-6-18-24-31(36)25-20-15-10-8-7-9-11-16-21-26-33(37)39-29-32(28-35)40-34(38)27-22-17-13-12-14-19-23-30(3)5-2/h6,10,15,18,20,25,30-32,35-36H,4-5,7-9,11-14,16-17,19,21-24,26-29H2,1-3H3/b15-10+,18-6+,25-20+/t30?,31?,32-/m0/s1
InChIKeySBBKXIMUVDEEST-UGIXEXOFSA-N
MW564.85 g/mol
LogP8.16
Rot. Bonds27

About [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 157005559) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
PubChem CID157005559
Molecular FormulaC34H60O6
Molecular Weight564.85 g/mol
Exact Mass564.44
IUPAC Name[(2S)-3-hydroxy-2-(10-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](CO)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C34H60O6/c1-4-6-18-24-31(36)25-20-15-10-8-7-9-11-16-21-26-33(37)39-29-32(28-35)40-34(38)27-22-17-13-12-14-19-23-30(3)5-2/h6,10,15,18,20,25,30-32,35-36H,4-5,7-9,11-14,16-17,19,21-24,26-29H2,1-3H3/b15-10+,18-6+,25-20+/t30?,31?,32-/m0/s1
InChIKeySBBKXIMUVDEEST-UGIXEXOFSA-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)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate
CID 157006390
[(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate
CID 157006365
[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157006157
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157005539
[(2S)-1-hydroxy-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
CID 157006046
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 157005414
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate
CID 156974387
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate
CID 156974284
[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157006752
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate
CID 157006125
[(2S)-1-hydroxy-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] 22-methyltetracosanoate
CID 157006362
[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157008650

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 157005559) is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(10-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](CO)OC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The InChIKey is SBBKXIMUVDEEST-UGIXEXOFSA-N. The full InChI is InChI=1S/C34H60O6/c1-4-6-18-24-31(36)25-20-15-10-8-7-9-11-16-21-26-33(37)39-29-32(28-35)40-34(38)27-22-17-13-12-14-19-23-30(3)5-2/h6,10,15,18,20,25,30-32,35-36H,4-5,7-9,11-14,16-17,19,21-24,26-29H2,1-3H3/b15-10+,18-6+,25-20+/t30?,31?,32-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
[(2S)-3-hydroxy-2-(10-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)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 157005559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).