[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C35H63O9P — CID 156970959

IUPAC[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C35H63O9P/c1-4-5-6-7-10-15-20-25-32(36)26-21-16-13-18-23-28-35(38)44-33(30-43-45(39,40)41)29-42-34(37)27-22-17-12-9-8-11-14-19-24-31(2)3/h5-6,10,15,20,25,31-33,36H,4,7-9,11-14,16-19,21-24,26-30H2,1-3H3,(H2,39,40,41)/b6-5+,15-10+,25-20+/t32?,33-/m1/s1
InChIKeyPOIQZWDNEAHKTK-KNOVLVIFSA-N
MW658.85 g/mol
LogP8.67
Rot. Bonds30

About [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156970959) has the molecular formula C35H63O9P and a molecular weight of 658.85 g/mol. Its IUPAC name is [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
PubChem CID156970959
Molecular FormulaC35H63O9P
Molecular Weight658.85 g/mol
Exact Mass658.42
IUPAC Name[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C35H63O9P/c1-4-5-6-7-10-15-20-25-32(36)26-21-16-13-18-23-28-35(38)44-33(30-43-45(39,40)41)29-42-34(37)27-22-17-12-9-8-11-14-19-24-31(2)3/h5-6,10,15,20,25,31-33,36H,4,7-9,11-14,16-19,21-24,26-30H2,1-3H3,(H2,39,40,41)/b6-5+,15-10+,25-20+/t32?,33-/m1/s1
InChIKeyPOIQZWDNEAHKTK-KNOVLVIFSA-N
XLogP8.67
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970756
[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156970938
[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156971352
[(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 156971260
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate
CID 156979159
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
CID 156970651
[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970340
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969717
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156966394
[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 156968680
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156966372
[(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156971567

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The IUPAC name of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156970959) is [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.
What is the SMILES notation for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The canonical SMILES for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The InChIKey is POIQZWDNEAHKTK-KNOVLVIFSA-N. The full InChI is InChI=1S/C35H63O9P/c1-4-5-6-7-10-15-20-25-32(36)26-21-16-13-18-23-28-35(38)44-33(30-43-45(39,40)41)29-42-34(37)27-22-17-12-9-8-11-14-19-24-31(2)3/h5-6,10,15,20,25,31-33,36H,4,7-9,11-14,16-19,21-24,26-30H2,1-3H3,(H2,39,40,41)/b6-5+,15-10+,25-20+/t32?,33-/m1/s1.
What are the key properties of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 658.85 g/mol, XLogP of 8.67, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156970959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).