[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate

C34H65O10P — CID 139592943

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate
SMILESC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C34H65O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h4,31-32,35-36H,2-3,5-30H2,1H3,(H,39,40)/t31-,32+/m0/s1
InChIKeyJAWLLTAUEMFJLD-AJQTZOPKSA-N
MW664.86 g/mol
LogP8.11
Rot. Bonds34

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate (PubChem CID 139592943) has the molecular formula C34H65O10P and a molecular weight of 664.86 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate
PubChem CID139592943
Molecular FormulaC34H65O10P
Molecular Weight664.86 g/mol
Exact Mass664.43
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate
SMILESC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C34H65O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h4,31-32,35-36H,2-3,5-30H2,1H3,(H,39,40)/t31-,32+/m0/s1
InChIKeyJAWLLTAUEMFJLD-AJQTZOPKSA-N
XLogP8.11
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate
CID 134724804
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate
CID 134718442
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134745394
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-docos-11-enoate
CID 52926996
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 134753615
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926734
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138263759
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (E)-docos-13-enoate
CID 134725908
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-6-enoyl]oxypropan-2-yl] henicosanoate
CID 134737913

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate (CID 139592943) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate is C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate?
The InChIKey is JAWLLTAUEMFJLD-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h4,31-32,35-36H,2-3,5-30H2,1H3,(H,39,40)/t31-,32+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate has a molecular weight of 664.86 g/mol, XLogP of 8.11, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate is sourced from PubChem (CID 139592943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).