2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid

C12H20O7 — CID 57202719

IUPAC2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
SMILESCCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C12H20O7/c1-3-5-18-9(13)7-12(17,11(15)16)8-10(14)19-6-4-2/h17H,3-8H2,1-2H3,(H,15,16)
InChIKeyXSUPXKHTYKPZKM-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.49
Rot. Bonds9

About 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid

2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid (PubChem CID 57202719) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
PubChem CID57202719
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
SMILESCCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C12H20O7/c1-3-5-18-9(13)7-12(17,11(15)16)8-10(14)19-6-4-2/h17H,3-8H2,1-2H3,(H,15,16)
InChIKeyXSUPXKHTYKPZKM-UHFFFAOYSA-N
XLogP0.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid?
The IUPAC name of 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid (CID 57202719) is 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid?
The canonical SMILES for 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid is CCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O.
What is the InChIKey of 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid?
The InChIKey is XSUPXKHTYKPZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-3-5-18-9(13)7-12(17,11(15)16)8-10(14)19-6-4-2/h17H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid?
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid has a molecular weight of 276.28 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid is sourced from PubChem (CID 57202719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).