but-3-en-2-yl 3-oxobutanoate

C8H12O3 — CID 14002161

IUPACbut-3-en-2-yl 3-oxobutanoate
SMILESC=CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(3)11-8(10)5-6(2)9/h4,7H,1,5H2,2-3H3
InChIKeyCVWKTKTYWDIBJV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About but-3-en-2-yl 3-oxobutanoate

but-3-en-2-yl 3-oxobutanoate (PubChem CID 14002161) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is but-3-en-2-yl 3-oxobutanoate.

Molecular Properties

Compound Namebut-3-en-2-yl 3-oxobutanoate
PubChem CID14002161
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namebut-3-en-2-yl 3-oxobutanoate
SMILESC=CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(3)11-8(10)5-6(2)9/h4,7H,1,5H2,2-3H3
InChIKeyCVWKTKTYWDIBJV-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 3-oxobutanoate?
The IUPAC name of but-3-en-2-yl 3-oxobutanoate (CID 14002161) is but-3-en-2-yl 3-oxobutanoate.
What is the SMILES notation for but-3-en-2-yl 3-oxobutanoate?
The canonical SMILES for but-3-en-2-yl 3-oxobutanoate is C=CC(C)OC(=O)CC(C)=O.
What is the InChIKey of but-3-en-2-yl 3-oxobutanoate?
The InChIKey is CVWKTKTYWDIBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(3)11-8(10)5-6(2)9/h4,7H,1,5H2,2-3H3.
What are the key properties of but-3-en-2-yl 3-oxobutanoate?
but-3-en-2-yl 3-oxobutanoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 3-oxobutanoate is sourced from PubChem (CID 14002161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).