4-ethyl-4-methyl-3-oxohexanoic acid

C9H16O3 — CID 10511393

IUPAC4-ethyl-4-methyl-3-oxohexanoic acid
SMILESCCC(C)(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-4-9(3,5-2)7(10)6-8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyXWULYHXJKIYBSZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds5

About 4-ethyl-4-methyl-3-oxohexanoic acid

4-ethyl-4-methyl-3-oxohexanoic acid (PubChem CID 10511393) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-ethyl-4-methyl-3-oxohexanoic acid.

Molecular Properties

Compound Name4-ethyl-4-methyl-3-oxohexanoic acid
PubChem CID10511393
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-ethyl-4-methyl-3-oxohexanoic acid
SMILESCCC(C)(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-4-9(3,5-2)7(10)6-8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyXWULYHXJKIYBSZ-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-4,4-bis(sulfanyl)pentanoic acid
CID 150880195
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
CID 88808767
2-ethyl-2-methylpentanamide
CID 22376566
2-(carboxyamino)pentan-2-ylcarbamic acid
CID 174501880
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
4,4-dimethyl-3-oxopentanoic acid;nitrous acid
CID 174583020
3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
CID 62230049
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
2-(aminomethyl)-N,2-dimethylbutanamide
CID 114290214

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-3-oxohexanoic acid?
The IUPAC name of 4-ethyl-4-methyl-3-oxohexanoic acid (CID 10511393) is 4-ethyl-4-methyl-3-oxohexanoic acid.
What is the SMILES notation for 4-ethyl-4-methyl-3-oxohexanoic acid?
The canonical SMILES for 4-ethyl-4-methyl-3-oxohexanoic acid is CCC(C)(CC)C(=O)CC(=O)O.
What is the InChIKey of 4-ethyl-4-methyl-3-oxohexanoic acid?
The InChIKey is XWULYHXJKIYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-9(3,5-2)7(10)6-8(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-ethyl-4-methyl-3-oxohexanoic acid?
4-ethyl-4-methyl-3-oxohexanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-3-oxohexanoic acid is sourced from PubChem (CID 10511393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).