2-oxoethyl 4-hydroxy-2-oxopentanoate

C7H10O5 — CID 87138490

IUPAC2-oxoethyl 4-hydroxy-2-oxopentanoate
SMILESCC(O)CC(=O)C(=O)OCC=O
InChIInChI=1S/C7H10O5/c1-5(9)4-6(10)7(11)12-3-2-8/h2,5,9H,3-4H2,1H3
InChIKeyAIIJCQKVXWGDQY-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.93
Rot. Bonds5

About 2-oxoethyl 4-hydroxy-2-oxopentanoate

2-oxoethyl 4-hydroxy-2-oxopentanoate (PubChem CID 87138490) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-oxoethyl 4-hydroxy-2-oxopentanoate.

Molecular Properties

Compound Name2-oxoethyl 4-hydroxy-2-oxopentanoate
PubChem CID87138490
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2-oxoethyl 4-hydroxy-2-oxopentanoate
SMILESCC(O)CC(=O)C(=O)OCC=O
InChIInChI=1S/C7H10O5/c1-5(9)4-6(10)7(11)12-3-2-8/h2,5,9H,3-4H2,1H3
InChIKeyAIIJCQKVXWGDQY-UHFFFAOYSA-N
XLogP-0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 4-hydroxy-2-oxopentanoate?
The IUPAC name of 2-oxoethyl 4-hydroxy-2-oxopentanoate (CID 87138490) is 2-oxoethyl 4-hydroxy-2-oxopentanoate.
What is the SMILES notation for 2-oxoethyl 4-hydroxy-2-oxopentanoate?
The canonical SMILES for 2-oxoethyl 4-hydroxy-2-oxopentanoate is CC(O)CC(=O)C(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 4-hydroxy-2-oxopentanoate?
The InChIKey is AIIJCQKVXWGDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-5(9)4-6(10)7(11)12-3-2-8/h2,5,9H,3-4H2,1H3.
What are the key properties of 2-oxoethyl 4-hydroxy-2-oxopentanoate?
2-oxoethyl 4-hydroxy-2-oxopentanoate has a molecular weight of 174.15 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 4-hydroxy-2-oxopentanoate is sourced from PubChem (CID 87138490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).