[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C34H61O9P — CID 156970822

IUPAC[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C34H61O9P/c1-4-5-6-7-9-14-19-24-31(35)25-20-15-12-17-21-26-33(36)41-28-32(29-42-44(38,39)40)43-34(37)27-22-16-11-8-10-13-18-23-30(2)3/h9,14,19,24,30,32H,4-8,10-13,15-18,20-23,25-29H2,1-3H3,(H2,38,39,40)/b14-9-,24-19+/t32-/m1/s1
InChIKeyPLMOJLLLMHDNQJ-BKSKOAMCSA-N
MW644.83 g/mol
LogP8.71
Rot. Bonds30

About [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156970822) has the molecular formula C34H61O9P and a molecular weight of 644.83 g/mol. Its IUPAC name is [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
PubChem CID156970822
Molecular FormulaC34H61O9P
Molecular Weight644.83 g/mol
Exact Mass644.41
IUPAC Name[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C34H61O9P/c1-4-5-6-7-9-14-19-24-31(35)25-20-15-12-17-21-26-33(36)41-28-32(29-42-44(38,39)40)43-34(37)27-22-16-11-8-10-13-18-23-30(2)3/h9,14,19,24,30,32H,4-8,10-13,15-18,20-23,25-29H2,1-3H3,(H2,38,39,40)/b14-9-,24-19+/t32-/m1/s1
InChIKeyPLMOJLLLMHDNQJ-BKSKOAMCSA-N
XLogP8.71
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156971027
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971650
[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
CID 156971544
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156966668
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 156967812
[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968019
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156966670
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
CID 156970615
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156967083
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156978187
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156978708
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156978604

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156970822) is [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The InChIKey is PLMOJLLLMHDNQJ-BKSKOAMCSA-N. The full InChI is InChI=1S/C34H61O9P/c1-4-5-6-7-9-14-19-24-31(35)25-20-15-12-17-21-26-33(36)41-28-32(29-42-44(38,39)40)43-34(37)27-22-16-11-8-10-13-18-23-30(2)3/h9,14,19,24,30,32H,4-8,10-13,15-18,20-23,25-29H2,1-3H3,(H2,38,39,40)/b14-9-,24-19+/t32-/m1/s1.
What are the key properties of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 644.83 g/mol, XLogP of 8.71, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156970822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).