4-methoxy-2-oxohexanoic acid

C7H12O4 — CID 87467117

IUPAC4-methoxy-2-oxohexanoic acid
SMILESCCC(CC(=O)C(=O)O)OC
InChIInChI=1S/C7H12O4/c1-3-5(11-2)4-6(8)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyQAUAGNZTXAQAOS-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.46
Rot. Bonds5

About 4-methoxy-2-oxohexanoic acid

4-methoxy-2-oxohexanoic acid (PubChem CID 87467117) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-methoxy-2-oxohexanoic acid.

Molecular Properties

Compound Name4-methoxy-2-oxohexanoic acid
PubChem CID87467117
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-methoxy-2-oxohexanoic acid
SMILESCCC(CC(=O)C(=O)O)OC
InChIInChI=1S/C7H12O4/c1-3-5(11-2)4-6(8)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyQAUAGNZTXAQAOS-UHFFFAOYSA-N
XLogP0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxohexanoic acid?
The IUPAC name of 4-methoxy-2-oxohexanoic acid (CID 87467117) is 4-methoxy-2-oxohexanoic acid.
What is the SMILES notation for 4-methoxy-2-oxohexanoic acid?
The canonical SMILES for 4-methoxy-2-oxohexanoic acid is CCC(CC(=O)C(=O)O)OC.
What is the InChIKey of 4-methoxy-2-oxohexanoic acid?
The InChIKey is QAUAGNZTXAQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5(11-2)4-6(8)7(9)10/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-methoxy-2-oxohexanoic acid?
4-methoxy-2-oxohexanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxohexanoic acid is sourced from PubChem (CID 87467117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).