[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate

C19H35O7P-2 — CID 146036944

IUPAC[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1
InChIKeyGLGQZYWTNAOWHT-LKGOPFMKSA-L
MW406.46 g/mol
LogP2.99
Rot. Bonds18

About [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate

[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate (PubChem CID 146036944) has the molecular formula C19H35O7P-2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate.

Molecular Properties

Compound Name[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
PubChem CID146036944
Molecular FormulaC19H35O7P-2
Molecular Weight406.46 g/mol
Exact Mass406.21
IUPAC Name[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1
InChIKeyGLGQZYWTNAOWHT-LKGOPFMKSA-L
XLogP2.99
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.99
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)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
[(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
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate?
The IUPAC name of [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate (CID 146036944) is [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate.
What is the SMILES notation for [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate?
The canonical SMILES for [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate is CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate?
The InChIKey is GLGQZYWTNAOWHT-LKGOPFMKSA-L. The full InChI is InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1.
What are the key properties of [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate?
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate has a molecular weight of 406.46 g/mol, XLogP of 2.99, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate is sourced from PubChem (CID 146036944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).