[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate

C7H13O7P — CID 89188019

IUPAC[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
SMILESC=COP(=O)(O)OCC(O)COC(C)=O
InChIInChI=1S/C7H13O7P/c1-3-13-15(10,11)14-5-7(9)4-12-6(2)8/h3,7,9H,1,4-5H2,2H3,(H,10,11)
InChIKeyUDWFCYVCNJBJRY-UHFFFAOYSA-N
MW240.15 g/mol
LogP0.19
Rot. Bonds7

About [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate

[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate (PubChem CID 89188019) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
PubChem CID89188019
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
SMILESC=COP(=O)(O)OCC(O)COC(C)=O
InChIInChI=1S/C7H13O7P/c1-3-13-15(10,11)14-5-7(9)4-12-6(2)8/h3,7,9H,1,4-5H2,2H3,(H,10,11)
InChIKeyUDWFCYVCNJBJRY-UHFFFAOYSA-N
XLogP0.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate
CID 165259213
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(henicosanoylamino)propanoic acid
CID 165256913
3-[(3-acetyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetracosanoylamino)propanoic acid
CID 165285885
[2-hydroxy-3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl] 2-methylpropanoate
CID 90700540
[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate
CID 89188015
[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 88647523
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 177461978
[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439393
[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate
CID 165202207

Frequently Asked Questions

What is the IUPAC name of [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate?
The IUPAC name of [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate (CID 89188019) is [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate.
What is the SMILES notation for [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate?
The canonical SMILES for [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate is C=COP(=O)(O)OCC(O)COC(C)=O.
What is the InChIKey of [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate?
The InChIKey is UDWFCYVCNJBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7P/c1-3-13-15(10,11)14-5-7(9)4-12-6(2)8/h3,7,9H,1,4-5H2,2H3,(H,10,11).
What are the key properties of [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate?
[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate has a molecular weight of 240.15 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate is sourced from PubChem (CID 89188019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).