2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid

C11H16O7 — CID 91472581

IUPAC2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid
SMILESCC(=O)CC(O)C(=O)OCCC(C(C)=O)C(=O)O
InChIInChI=1S/C11H16O7/c1-6(12)5-9(14)11(17)18-4-3-8(7(2)13)10(15)16/h8-9,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyKSSPVDZOXHAXAZ-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.45
Rot. Bonds8

About 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid

2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid (PubChem CID 91472581) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid
PubChem CID91472581
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid
SMILESCC(=O)CC(O)C(=O)OCCC(C(C)=O)C(=O)O
InChIInChI=1S/C11H16O7/c1-6(12)5-9(14)11(17)18-4-3-8(7(2)13)10(15)16/h8-9,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyKSSPVDZOXHAXAZ-UHFFFAOYSA-N
XLogP-0.45
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid
CID 57132762
2-(2-ethenoxyethyl)-3-oxobutanoic acid
CID 59550015
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
2-hydroxy-4-oxopentanamide
CID 54002232
bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
CID 175257594
3-acetylhexane-2,5-dione;titanium
CID 87654049
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
(2S)-2-amino-4-oxopentanoic acid;benzene
CID 143542202
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl 2-hydroxybutanoate
CID 14923813
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid?
The IUPAC name of 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid (CID 91472581) is 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid is CC(=O)CC(O)C(=O)OCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid?
The InChIKey is KSSPVDZOXHAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)5-9(14)11(17)18-4-3-8(7(2)13)10(15)16/h8-9,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid?
2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid has a molecular weight of 260.24 g/mol, XLogP of -0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid is sourced from PubChem (CID 91472581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).