2-oxobut-3-enyl 2,2-dimethylpropanoate

C9H14O3 — CID 46915322

IUPAC2-oxobut-3-enyl 2,2-dimethylpropanoate
SMILESC=CC(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C9H14O3/c1-5-7(10)6-12-8(11)9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyVTHFSWCEFAMSNB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds3

About 2-oxobut-3-enyl 2,2-dimethylpropanoate

2-oxobut-3-enyl 2,2-dimethylpropanoate (PubChem CID 46915322) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-oxobut-3-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-oxobut-3-enyl 2,2-dimethylpropanoate
PubChem CID46915322
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-oxobut-3-enyl 2,2-dimethylpropanoate
SMILESC=CC(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C9H14O3/c1-5-7(10)6-12-8(11)9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyVTHFSWCEFAMSNB-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-Ethoxy-2-oxo-but-3-enoic acid ethyl ester
CID 6421788
Acetoxymethyl Vinyl Ketone
CID 3574547
Ethyl 2-oxo-3-butenoate
CID 11018884
4-Oxo-4H-pyran-3-yl isobutyrate
CID 3023313
(4-Oxopyran-3-yl) 2,2-dimethylpropanoate
CID 5362562
methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
CID 10867050
ethyl (Z)-4-ethoxy-2-oxobut-3-enoate
CID 97305013
Tert-butyl 2-oxobut-3-enoate
CID 10012137
ethyl (E)-4-methoxy-2-oxobut-3-enoate
CID 11829708
propyl (E)-4-methoxy-2-oxobut-3-enoate
CID 18522583
propyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 18522596
butyl (E)-4-methoxy-2-oxobut-3-enoate
CID 18522597

Frequently Asked Questions

What is the IUPAC name of 2-oxobut-3-enyl 2,2-dimethylpropanoate?
The IUPAC name of 2-oxobut-3-enyl 2,2-dimethylpropanoate (CID 46915322) is 2-oxobut-3-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-oxobut-3-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-oxobut-3-enyl 2,2-dimethylpropanoate is C=CC(=O)COC(=O)C(C)(C)C.
What is the InChIKey of 2-oxobut-3-enyl 2,2-dimethylpropanoate?
The InChIKey is VTHFSWCEFAMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7(10)6-12-8(11)9(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of 2-oxobut-3-enyl 2,2-dimethylpropanoate?
2-oxobut-3-enyl 2,2-dimethylpropanoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobut-3-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46915322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).