[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate

C21H39O7P-2 — CID 129320279

IUPAC[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1
InChIKeyLWSYATLSXCUNTB-AQKVLALTSA-L
MW434.51 g/mol
LogP3.77
Rot. Bonds20

About [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate

[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate (PubChem CID 129320279) has the molecular formula C21H39O7P-2 and a molecular weight of 434.51 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
PubChem CID129320279
Molecular FormulaC21H39O7P-2
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1
InChIKeyLWSYATLSXCUNTB-AQKVLALTSA-L
XLogP3.77
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
CID 71627244
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate
CID 5283532
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate (CID 129320279) is [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate is CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The InChIKey is LWSYATLSXCUNTB-AQKVLALTSA-L. The full InChI is InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate has a molecular weight of 434.51 g/mol, XLogP of 3.77, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 129320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).