4,4-dimethyl-2-oxopentanoic acid

C7H12O3 — CID 3728583

IUPAC4,4-dimethyl-2-oxopentanoic acid
SMILESCC(C)(C)CC(=O)C(=O)O
InChIInChI=1S/C7H12O3/c1-7(2,3)4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)
InChIKeyQDGMKZBNMLHUFX-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.08
Rot. Bonds2

About 4,4-dimethyl-2-oxopentanoic acid

4,4-dimethyl-2-oxopentanoic acid (PubChem CID 3728583) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,4-dimethyl-2-oxopentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-oxopentanoic acid
PubChem CID3728583
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4,4-dimethyl-2-oxopentanoic acid
SMILESCC(C)(C)CC(=O)C(=O)O
InChIInChI=1S/C7H12O3/c1-7(2,3)4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)
InChIKeyQDGMKZBNMLHUFX-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4-dimethyl-2-oxopentanoic acid?
The IUPAC name of 4,4-dimethyl-2-oxopentanoic acid (CID 3728583) is 4,4-dimethyl-2-oxopentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-oxopentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-oxopentanoic acid is CC(C)(C)CC(=O)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-oxopentanoic acid?
The InChIKey is QDGMKZBNMLHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2,3)4-5(8)6(9)10/h4H2,1-3H3,(H,9,10).
What are the key properties of 4,4-dimethyl-2-oxopentanoic acid?
4,4-dimethyl-2-oxopentanoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-oxopentanoic acid is sourced from PubChem (CID 3728583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).