(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

C21H39O9P — CID 11328797

IUPAC(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)OCC(O)COP(=O)(O)O)OO
InChIInChI=1S/C21H39O9P/c1-2-3-4-5-6-8-11-14-20(30-24)15-12-9-7-10-13-16-21(23)28-17-19(22)18-29-31(25,26)27/h6,8,11,14,19-20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3,(H2,25,26,27)/b8-6-,14-11+
InChIKeyTVUIUMUOOMUQNQ-ZJHFMPGASA-N
MW466.51 g/mol
LogP4.28
Rot. Bonds20

About (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate (PubChem CID 11328797) has the molecular formula C21H39O9P and a molecular weight of 466.51 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
PubChem CID11328797
Molecular FormulaC21H39O9P
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)OCC(O)COP(=O)(O)O)OO
InChIInChI=1S/C21H39O9P/c1-2-3-4-5-6-8-11-14-20(30-24)15-12-9-7-10-13-16-21(23)28-17-19(22)18-29-31(25,26)27/h6,8,11,14,19-20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3,(H2,25,26,27)/b8-6-,14-11+
InChIKeyTVUIUMUOOMUQNQ-ZJHFMPGASA-N
XLogP4.28
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (E)-icos-11-enoate
CID 165338364
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
CID 165251851
2-amino-3-[[2-[(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138272927
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156976236
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate (CID 11328797) is (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(CCCCCCCC(=O)OCC(O)COP(=O)(O)O)OO.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
The InChIKey is TVUIUMUOOMUQNQ-ZJHFMPGASA-N. The full InChI is InChI=1S/C21H39O9P/c1-2-3-4-5-6-8-11-14-20(30-24)15-12-9-7-10-13-16-21(23)28-17-19(22)18-29-31(25,26)27/h6,8,11,14,19-20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3,(H2,25,26,27)/b8-6-,14-11+.
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate?
(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate has a molecular weight of 466.51 g/mol, XLogP of 4.28, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate is sourced from PubChem (CID 11328797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).