3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid

C9H16O4 — CID 54570374

IUPAC3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
SMILESCCC(C)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-4-9(3,5-2)13-8(12)6-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyZWVFHYJHMNTMGY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.58
Rot. Bonds5

About 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid

3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid (PubChem CID 54570374) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
PubChem CID54570374
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
SMILESCCC(C)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-4-9(3,5-2)13-8(12)6-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyZWVFHYJHMNTMGY-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
CID 87994184
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
CID 162355559
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid?
The IUPAC name of 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid (CID 54570374) is 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid is CCC(C)(CC)OC(=O)CC(=O)O.
What is the InChIKey of 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid?
The InChIKey is ZWVFHYJHMNTMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-9(3,5-2)13-8(12)6-7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid?
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 54570374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).