5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid

C10H16O6 — CID 87885234

IUPAC5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
SMILESCC(=O)OC(C)(C)CC(=O)C(C)(O)C(=O)O
InChIInChI=1S/C10H16O6/c1-6(11)16-9(2,3)5-7(12)10(4,15)8(13)14/h15H,5H2,1-4H3,(H,13,14)
InChIKeyQFNNFKJYASLMOV-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.12
Rot. Bonds5

About 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid

5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid (PubChem CID 87885234) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
PubChem CID87885234
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
SMILESCC(=O)OC(C)(C)CC(=O)C(C)(O)C(=O)O
InChIInChI=1S/C10H16O6/c1-6(11)16-9(2,3)5-7(12)10(4,15)8(13)14/h15H,5H2,1-4H3,(H,13,14)
InChIKeyQFNNFKJYASLMOV-UHFFFAOYSA-N
XLogP0.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2,5-dimethyl-3-oxohexanoic acid?
The IUPAC name of 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid (CID 87885234) is 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid.
What is the SMILES notation for 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid?
The canonical SMILES for 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid is CC(=O)OC(C)(C)CC(=O)C(C)(O)C(=O)O.
What is the InChIKey of 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid?
The InChIKey is QFNNFKJYASLMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-6(11)16-9(2,3)5-7(12)10(4,15)8(13)14/h15H,5H2,1-4H3,(H,13,14).
What are the key properties of 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid?
5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid has a molecular weight of 232.23 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid is sourced from PubChem (CID 87885234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).