5-acetyloxy-2-methyl-3-oxopentanoic acid

C8H12O5 — CID 20501305

IUPAC5-acetyloxy-2-methyl-3-oxopentanoic acid
SMILESCC(=O)OCCC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(8(11)12)7(10)3-4-13-6(2)9/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyGWBQBHHNDXYTSU-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.23
Rot. Bonds5

About 5-acetyloxy-2-methyl-3-oxopentanoic acid

5-acetyloxy-2-methyl-3-oxopentanoic acid (PubChem CID 20501305) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 5-acetyloxy-2-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-methyl-3-oxopentanoic acid
PubChem CID20501305
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name5-acetyloxy-2-methyl-3-oxopentanoic acid
SMILESCC(=O)OCCC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(8(11)12)7(10)3-4-13-6(2)9/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyGWBQBHHNDXYTSU-UHFFFAOYSA-N
XLogP0.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-methyl-3-oxopentanoic acid?
The IUPAC name of 5-acetyloxy-2-methyl-3-oxopentanoic acid (CID 20501305) is 5-acetyloxy-2-methyl-3-oxopentanoic acid.
What is the SMILES notation for 5-acetyloxy-2-methyl-3-oxopentanoic acid?
The canonical SMILES for 5-acetyloxy-2-methyl-3-oxopentanoic acid is CC(=O)OCCC(=O)C(C)C(=O)O.
What is the InChIKey of 5-acetyloxy-2-methyl-3-oxopentanoic acid?
The InChIKey is GWBQBHHNDXYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(8(11)12)7(10)3-4-13-6(2)9/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-acetyloxy-2-methyl-3-oxopentanoic acid?
5-acetyloxy-2-methyl-3-oxopentanoic acid has a molecular weight of 188.18 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-methyl-3-oxopentanoic acid is sourced from PubChem (CID 20501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).