sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate

C24H46NaO9P — CID 139035771

IUPACsodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC(O)CO.[Na+]
InChIInChI=1S/C24H47O9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25;/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySTLDIXSFXILIFT-UHFFFAOYSA-M
MW532.59 g/mol
LogP0.79
Rot. Bonds24

About sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate

sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate (PubChem CID 139035771) has the molecular formula C24H46NaO9P and a molecular weight of 532.59 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate.

Molecular Properties

Compound Namesodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
PubChem CID139035771
Molecular FormulaC24H46NaO9P
Molecular Weight532.59 g/mol
Exact Mass532.28
IUPAC Namesodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC(O)CO.[Na+]
InChIInChI=1S/C24H47O9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25;/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySTLDIXSFXILIFT-UHFFFAOYSA-M
XLogP0.79
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 50.79
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

[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
CID 138147046
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 52927445
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 138295389
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
2-azaniumylethyl [(2R)-2-hydroxy-3-tetradec-7-enoyloxypropyl] phosphate
CID 146037144

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate?
The IUPAC name of sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate (CID 139035771) is sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate.
What is the SMILES notation for sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate?
The canonical SMILES for sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate is CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC(O)CO.[Na+].
What is the InChIKey of sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate?
The InChIKey is STLDIXSFXILIFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47O9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25;/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate?
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate has a molecular weight of 532.59 g/mol, XLogP of 0.79, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate is sourced from PubChem (CID 139035771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).