5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid

C9H12O7 — CID 159000531

IUPAC5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)OCC(=O)CCC(=O)O
InChIInChI=1S/C9H12O7/c1-6(10)15-5-9(14)16-4-7(11)2-3-8(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyWITCPSKHILVMPY-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.47
Rot. Bonds7

About 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid

5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid (PubChem CID 159000531) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid
PubChem CID159000531
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)OCC(=O)CCC(=O)O
InChIInChI=1S/C9H12O7/c1-6(10)15-5-9(14)16-4-7(11)2-3-8(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyWITCPSKHILVMPY-UHFFFAOYSA-N
XLogP-0.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-oxopentanoic acid
CID 66337896
methyl 13-acetyloxy-9,12-dioxotridecanoate
CID 21452767
bis(2-acetyloxyacetic acid);palladium
CID 156697217
2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162054257
(3-amino-2-oxopropyl) acetate
CID 22165502
butanedioic acid;ethaneperoxoic acid
CID 160919533
(3-iodo-2-oxopropyl) acetate
CID 54597592
acetamide;butanedioic acid
CID 175267619
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
5-acetyloxypentanoic acid
CID 12642003

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid?
The IUPAC name of 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid (CID 159000531) is 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid.
What is the SMILES notation for 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid?
The canonical SMILES for 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid is CC(=O)OCC(=O)OCC(=O)CCC(=O)O.
What is the InChIKey of 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid?
The InChIKey is WITCPSKHILVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-6(10)15-5-9(14)16-4-7(11)2-3-8(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid?
5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid has a molecular weight of 232.19 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid is sourced from PubChem (CID 159000531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).