[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate

C12H24NO8P — CID 165259213

IUPAC[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate
SMILESCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O
InChIInChI=1S/C12H24NO8P/c1-3-4-5-12(16)13-6-7-20-22(17,18)21-9-11(15)8-19-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyNAGJXFYLYZIMIP-UHFFFAOYSA-N
MW341.30 g/mol
LogP0.35
Rot. Bonds12

About [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate

[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate (PubChem CID 165259213) has the molecular formula C12H24NO8P and a molecular weight of 341.30 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate
PubChem CID165259213
Molecular FormulaC12H24NO8P
Molecular Weight341.30 g/mol
Exact Mass341.12
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate
SMILESCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O
InChIInChI=1S/C12H24NO8P/c1-3-4-5-12(16)13-6-7-20-22(17,18)21-9-11(15)8-19-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyNAGJXFYLYZIMIP-UHFFFAOYSA-N
XLogP0.35
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 50.35
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

[3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate
CID 165288598
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate
CID 165193978
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 165329267
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate (CID 165259213) is [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate is CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate?
The InChIKey is NAGJXFYLYZIMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO8P/c1-3-4-5-12(16)13-6-7-20-22(17,18)21-9-11(15)8-19-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate?
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate has a molecular weight of 341.30 g/mol, XLogP of 0.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate is sourced from PubChem (CID 165259213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).