2,3-diacetyloxypropyl hydrogen phosphate

C7H12O8P- — CID 22956793

IUPAC2,3-diacetyloxypropyl hydrogen phosphate
SMILESCC(=O)OCC(COP(=O)([O-])O)OC(C)=O
InChIInChI=1S/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12)/p-1
InChIKeyGYIRJTRGVDOQDH-UHFFFAOYSA-M
MW255.14 g/mol
LogP-1.04
Rot. Bonds6

About 2,3-diacetyloxypropyl hydrogen phosphate

2,3-diacetyloxypropyl hydrogen phosphate (PubChem CID 22956793) has the molecular formula C7H12O8P- and a molecular weight of 255.14 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl hydrogen phosphate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl hydrogen phosphate
PubChem CID22956793
Molecular FormulaC7H12O8P-
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2,3-diacetyloxypropyl hydrogen phosphate
SMILESCC(=O)OCC(COP(=O)([O-])O)OC(C)=O
InChIInChI=1S/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12)/p-1
InChIKeyGYIRJTRGVDOQDH-UHFFFAOYSA-M
XLogP-1.04
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
CID 74654593
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl hydrogen phosphate?
The IUPAC name of 2,3-diacetyloxypropyl hydrogen phosphate (CID 22956793) is 2,3-diacetyloxypropyl hydrogen phosphate.
What is the SMILES notation for 2,3-diacetyloxypropyl hydrogen phosphate?
The canonical SMILES for 2,3-diacetyloxypropyl hydrogen phosphate is CC(=O)OCC(COP(=O)([O-])O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl hydrogen phosphate?
The InChIKey is GYIRJTRGVDOQDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12)/p-1.
What are the key properties of 2,3-diacetyloxypropyl hydrogen phosphate?
2,3-diacetyloxypropyl hydrogen phosphate has a molecular weight of 255.14 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl hydrogen phosphate is sourced from PubChem (CID 22956793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).