methyl 2,2-dimethyl-3-oxopentanoate

C8H14O3 — CID 18177998

IUPACmethyl 2,2-dimethyl-3-oxopentanoate
SMILESCCC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-6(9)8(2,3)7(10)11-4/h5H2,1-4H3
InChIKeyOGLKSERFOPMWLR-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds3

About methyl 2,2-dimethyl-3-oxopentanoate

methyl 2,2-dimethyl-3-oxopentanoate (PubChem CID 18177998) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxopentanoate
PubChem CID18177998
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2,2-dimethyl-3-oxopentanoate
SMILESCCC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-6(9)8(2,3)7(10)11-4/h5H2,1-4H3
InChIKeyOGLKSERFOPMWLR-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxopentanoate?
The IUPAC name of methyl 2,2-dimethyl-3-oxopentanoate (CID 18177998) is methyl 2,2-dimethyl-3-oxopentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxopentanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxopentanoate is CCC(=O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-oxopentanoate?
The InChIKey is OGLKSERFOPMWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-6(9)8(2,3)7(10)11-4/h5H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-oxopentanoate?
methyl 2,2-dimethyl-3-oxopentanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxopentanoate is sourced from PubChem (CID 18177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).