2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid

C11H16O8 — CID 87874056

IUPAC2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCC(C(=O)OC(C)=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O8/c1-3-4-7(9(15)19-6(2)12)11(18,10(16)17)5-8(13)14/h7,18H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOGMFQDMRQNYRHC-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.22
Rot. Bonds7

About 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid

2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid (PubChem CID 87874056) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
PubChem CID87874056
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCC(C(=O)OC(C)=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O8/c1-3-4-7(9(15)19-6(2)12)11(18,10(16)17)5-8(13)14/h7,18H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOGMFQDMRQNYRHC-UHFFFAOYSA-N
XLogP-0.22
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
CID 87385740
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
3-acetyl-2,2-diaminohexanoic acid
CID 150322256
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
azane;2,5-dihydroxypentane-1,2,3-tricarboxylic acid;N,N-dimethylmethanamine
CID 174729893
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid (CID 87874056) is 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid is CCCC(C(=O)OC(C)=O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is OGMFQDMRQNYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-3-4-7(9(15)19-6(2)12)11(18,10(16)17)5-8(13)14/h7,18H,3-5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid?
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 276.24 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 87874056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).