tert-butyl 2-oxobut-3-enoate

C8H12O3 — CID 10012137

IUPACtert-butyl 2-oxobut-3-enoate
SMILESC=CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H12O3/c1-5-6(9)7(10)11-8(2,3)4/h5H,1H2,2-4H3
InChIKeyQDTBRYXNYPUARV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl 2-oxobut-3-enoate

tert-butyl 2-oxobut-3-enoate (PubChem CID 10012137) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is tert-butyl 2-oxobut-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-oxobut-3-enoate
PubChem CID10012137
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nametert-butyl 2-oxobut-3-enoate
SMILESC=CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H12O3/c1-5-6(9)7(10)11-8(2,3)4/h5H,1H2,2-4H3
InChIKeyQDTBRYXNYPUARV-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-oxobut-3-enoate 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 tert-butyl 2-oxobut-3-enoate?
The IUPAC name of tert-butyl 2-oxobut-3-enoate (CID 10012137) is tert-butyl 2-oxobut-3-enoate.
What is the SMILES notation for tert-butyl 2-oxobut-3-enoate?
The canonical SMILES for tert-butyl 2-oxobut-3-enoate is C=CC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-oxobut-3-enoate?
The InChIKey is QDTBRYXNYPUARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-6(9)7(10)11-8(2,3)4/h5H,1H2,2-4H3.
What are the key properties of tert-butyl 2-oxobut-3-enoate?
tert-butyl 2-oxobut-3-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxobut-3-enoate is sourced from PubChem (CID 10012137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).