3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane

C13H20O10 — CID 88674896

IUPAC3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane
SMILESCC(=O)OC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.CCCC
InChIInChI=1S/C9H10O10.C4H10/c1-4(10)17-9(18-7(15)2-5(11)12)19-8(16)3-6(13)14;1-3-4-2/h9H,2-3H2,1H3,(H,11,12)(H,13,14);3-4H2,1-2H3
InChIKeyVMTUKIMJGJDBRV-UHFFFAOYSA-N
MW336.29 g/mol
LogP0.68
Rot. Bonds8

About 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane

3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane (PubChem CID 88674896) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane.

Molecular Properties

Compound Name3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane
PubChem CID88674896
Molecular FormulaC13H20O10
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane
SMILESCC(=O)OC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.CCCC
InChIInChI=1S/C9H10O10.C4H10/c1-4(10)17-9(18-7(15)2-5(11)12)19-8(16)3-6(13)14;1-3-4-2/h9H,2-3H2,1H3,(H,11,12)(H,13,14);3-4H2,1-2H3
InChIKeyVMTUKIMJGJDBRV-UHFFFAOYSA-N
XLogP0.68
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(2-carboxyacetyl)oxy-trimethylsilyloxymethoxy]-3-oxopropanoic acid
CID 88601705
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
3-(dihydroxymethoxy)-3-oxopropanoic acid
CID 87524206
3-[1-(diethylamino)butoxy]-3-oxopropanoic acid
CID 156562861
3-oxobutanoic acid;propan-2-yl acetate
CID 160874016
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene
CID 70388366
3-oxo-3-(1-triethoxysilylpropoxy)propanoic acid
CID 23169573
3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid
CID 53423618
(4S)-4-acetyloxyheptanoic acid
CID 166058872

Frequently Asked Questions

What is the IUPAC name of 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane?
The IUPAC name of 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane (CID 88674896) is 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane.
What is the SMILES notation for 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane?
The canonical SMILES for 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane is CC(=O)OC(OC(=O)CC(=O)O)OC(=O)CC(=O)O.CCCC.
What is the InChIKey of 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane?
The InChIKey is VMTUKIMJGJDBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O10.C4H10/c1-4(10)17-9(18-7(15)2-5(11)12)19-8(16)3-6(13)14;1-3-4-2/h9H,2-3H2,1H3,(H,11,12)(H,13,14);3-4H2,1-2H3.
What are the key properties of 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane?
3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane has a molecular weight of 336.29 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane is sourced from PubChem (CID 88674896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).