5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid

C24H45O10P — CID 134812504

IUPAC5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C24H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(27)32-19-21(20-33-35(29,30)31)34-24(28)18-15-16-22(25)26/h21H,2-20H2,1H3,(H,25,26)(H2,29,30,31)/t21-/m1/s1
InChIKeyVTNGUBNJWZUCLT-OAQYLSRUSA-N
MW524.59 g/mol
LogP5.29
Rot. Bonds24

About 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid

5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 134812504) has the molecular formula C24H45O10P and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid
PubChem CID134812504
Molecular FormulaC24H45O10P
Molecular Weight524.59 g/mol
Exact Mass524.28
IUPAC Name5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C24H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(27)32-19-21(20-33-35(29,30)31)34-24(28)18-15-16-22(25)26/h21H,2-20H2,1H3,(H,25,26)(H2,29,30,31)/t21-/m1/s1
InChIKeyVTNGUBNJWZUCLT-OAQYLSRUSA-N
XLogP5.29
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid (CID 134812504) is 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid?
The InChIKey is VTNGUBNJWZUCLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(27)32-19-21(20-33-35(29,30)31)34-24(28)18-15-16-22(25)26/h21H,2-20H2,1H3,(H,25,26)(H2,29,30,31)/t21-/m1/s1.
What are the key properties of 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid?
5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.29, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 134812504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).