3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid

C8H10O7 — CID 54490256

IUPAC3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)OC(C=O)CC(=O)O
InChIInChI=1S/C8H10O7/c9-3-5(1-7(11)12)15-6(4-10)2-8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyXVEXJOHOZKEAAQ-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.91
Rot. Bonds8

About 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid

3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid (PubChem CID 54490256) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
PubChem CID54490256
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)OC(C=O)CC(=O)O
InChIInChI=1S/C8H10O7/c9-3-5(1-7(11)12)15-6(4-10)2-8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyXVEXJOHOZKEAAQ-UHFFFAOYSA-N
XLogP-0.91
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
CID 144807783
3-bromo-4-oxobutanoic acid;hydrobromide
CID 142656018
sodium;(3S)-3-amino-4-oxobutanoic acid;hydride
CID 175446278
3-formyloxy-3-hydroxypropanoic acid
CID 58523990
3-acetyloxypent-4-enoic acid
CID 72978320
5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid
CID 174514863
(3R)-3-bromo-3-formyloxypropanoic acid
CID 153469297
(2R)-2-[(1R)-1-amino-2-oxoethoxy]-3-hydroxypropanal
CID 87171335
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323
3,3-di(propan-2-yloxy)propanoic acid
CID 87167020
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid (CID 54490256) is 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid is O=CC(CC(=O)O)OC(C=O)CC(=O)O.
What is the InChIKey of 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid?
The InChIKey is XVEXJOHOZKEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c9-3-5(1-7(11)12)15-6(4-10)2-8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid?
3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid has a molecular weight of 218.16 g/mol, XLogP of -0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 54490256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).