4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid

C10H16O7 — CID 162441222

IUPAC4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(C)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C10H16O7/c1-3-16-8(12)4-6(2)17-9(13)5-7(11)10(14)15/h6-7,11H,3-5H2,1-2H3,(H,14,15)
InChIKeyHUSYCZHJVVMEJI-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.29
Rot. Bonds7

About 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid

4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 162441222) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID162441222
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(C)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C10H16O7/c1-3-16-8(12)4-6(2)17-9(13)5-7(11)10(14)15/h6-7,11H,3-5H2,1-2H3,(H,14,15)
InChIKeyHUSYCZHJVVMEJI-UHFFFAOYSA-N
XLogP-0.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-carbamoyloxybutanoate
CID 88785770
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid
CID 22035618
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
CID 157435785
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid (CID 162441222) is 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid is CCOC(=O)CC(C)OC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is HUSYCZHJVVMEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-3-16-8(12)4-6(2)17-9(13)5-7(11)10(14)15/h6-7,11H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid?
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 248.23 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162441222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).