[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C39H70O6 — CID 157007840

IUPAC[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H70O6/c1-4-5-6-7-14-19-24-29-36(40)30-25-20-17-22-27-32-39(43)45-34-37(41)33-44-38(42)31-26-21-16-13-11-9-8-10-12-15-18-23-28-35(2)3/h5-6,14,19,24,29,35-37,40-41H,4,7-13,15-18,20-23,25-28,30-34H2,1-3H3/b6-5+,19-14+,29-24+/t36?,37-/m1/s1
InChIKeyYLJPQZYVRXVGLZ-NKBRPLRLSA-N
MW634.98 g/mol
LogP10.11
Rot. Bonds32

About [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 157007840) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
PubChem CID157007840
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H70O6/c1-4-5-6-7-14-19-24-29-36(40)30-25-20-17-22-27-32-39(43)45-34-37(41)33-44-38(42)31-26-21-16-13-11-9-8-10-12-15-18-23-28-35(2)3/h5-6,14,19,24,29,35-37,40-41H,4,7-13,15-18,20-23,25-28,30-34H2,1-3H3/b6-5+,19-14+,29-24+/t36?,37-/m1/s1
InChIKeyYLJPQZYVRXVGLZ-NKBRPLRLSA-N
XLogP10.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 510.11
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

[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157008004
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157006758
[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157007609
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157006986
[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157008231
[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
CID 157006388
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005971
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157002854
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157006790
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The IUPAC name of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 157007840) is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The InChIKey is YLJPQZYVRXVGLZ-NKBRPLRLSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-5-6-7-14-19-24-29-36(40)30-25-20-17-22-27-32-39(43)45-34-37(41)33-44-38(42)31-26-21-16-13-11-9-8-10-12-15-18-23-28-35(2)3/h5-6,14,19,24,29,35-37,40-41H,4,7-13,15-18,20-23,25-28,30-34H2,1-3H3/b6-5+,19-14+,29-24+/t36?,37-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 634.98 g/mol, XLogP of 10.11, 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-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 157007840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).