prop-2-enyl 2,2-dimethyl-4-oxobutanoate

C9H14O3 — CID 163211524

IUPACprop-2-enyl 2,2-dimethyl-4-oxobutanoate
SMILESC=CCOC(=O)C(C)(C)CC=O
InChIInChI=1S/C9H14O3/c1-4-7-12-8(11)9(2,3)5-6-10/h4,6H,1,5,7H2,2-3H3
InChIKeyYCCFUWUMLMLSTD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About prop-2-enyl 2,2-dimethyl-4-oxobutanoate

prop-2-enyl 2,2-dimethyl-4-oxobutanoate (PubChem CID 163211524) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethyl-4-oxobutanoate
PubChem CID163211524
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameprop-2-enyl 2,2-dimethyl-4-oxobutanoate
SMILESC=CCOC(=O)C(C)(C)CC=O
InChIInChI=1S/C9H14O3/c1-4-7-12-8(11)9(2,3)5-6-10/h4,6H,1,5,7H2,2-3H3
InChIKeyYCCFUWUMLMLSTD-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2,2-dimethyl-4-oxobutanoate 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 prop-2-enyl 2,2-dimethyl-4-oxobutanoate?
The IUPAC name of prop-2-enyl 2,2-dimethyl-4-oxobutanoate (CID 163211524) is prop-2-enyl 2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 2,2-dimethyl-4-oxobutanoate is C=CCOC(=O)C(C)(C)CC=O.
What is the InChIKey of prop-2-enyl 2,2-dimethyl-4-oxobutanoate?
The InChIKey is YCCFUWUMLMLSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7-12-8(11)9(2,3)5-6-10/h4,6H,1,5,7H2,2-3H3.
What are the key properties of prop-2-enyl 2,2-dimethyl-4-oxobutanoate?
prop-2-enyl 2,2-dimethyl-4-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 163211524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).