2,3-diacetyloxypropyl 2-hydroperoxyacetate

C9H14O8 — CID 88932780

IUPAC2,3-diacetyloxypropyl 2-hydroperoxyacetate
SMILESCC(=O)OCC(COC(=O)COO)OC(C)=O
InChIInChI=1S/C9H14O8/c1-6(10)14-3-8(17-7(2)11)4-15-9(12)5-16-13/h8,13H,3-5H2,1-2H3
InChIKeyYDUMLHXPPBGUGK-UHFFFAOYSA-N
MW250.20 g/mol
LogP-0.49
Rot. Bonds7

About 2,3-diacetyloxypropyl 2-hydroperoxyacetate

2,3-diacetyloxypropyl 2-hydroperoxyacetate (PubChem CID 88932780) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 2-hydroperoxyacetate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 2-hydroperoxyacetate
PubChem CID88932780
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name2,3-diacetyloxypropyl 2-hydroperoxyacetate
SMILESCC(=O)OCC(COC(=O)COO)OC(C)=O
InChIInChI=1S/C9H14O8/c1-6(10)14-3-8(17-7(2)11)4-15-9(12)5-16-13/h8,13H,3-5H2,1-2H3
InChIKeyYDUMLHXPPBGUGK-UHFFFAOYSA-N
XLogP-0.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
(2-acetyloxy-3-hydroxypropyl) 2-hydroxyacetate
CID 58519918
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 2-hydroperoxyacetate?
The IUPAC name of 2,3-diacetyloxypropyl 2-hydroperoxyacetate (CID 88932780) is 2,3-diacetyloxypropyl 2-hydroperoxyacetate.
What is the SMILES notation for 2,3-diacetyloxypropyl 2-hydroperoxyacetate?
The canonical SMILES for 2,3-diacetyloxypropyl 2-hydroperoxyacetate is CC(=O)OCC(COC(=O)COO)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 2-hydroperoxyacetate?
The InChIKey is YDUMLHXPPBGUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8/c1-6(10)14-3-8(17-7(2)11)4-15-9(12)5-16-13/h8,13H,3-5H2,1-2H3.
What are the key properties of 2,3-diacetyloxypropyl 2-hydroperoxyacetate?
2,3-diacetyloxypropyl 2-hydroperoxyacetate has a molecular weight of 250.20 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 2-hydroperoxyacetate is sourced from PubChem (CID 88932780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).