tert-butyl 2-(4-oxobut-1-enyl)benzoate

C15H18O3 — CID 170482764

IUPACtert-butyl 2-(4-oxobut-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C=CCC=O
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-6,8-11H,7H2,1-3H3
InChIKeyIRABXAQAXWELRV-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 2-(4-oxobut-1-enyl)benzoate

tert-butyl 2-(4-oxobut-1-enyl)benzoate (PubChem CID 170482764) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 2-(4-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-oxobut-1-enyl)benzoate
PubChem CID170482764
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nametert-butyl 2-(4-oxobut-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C=CCC=O
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-6,8-11H,7H2,1-3H3
InChIKeyIRABXAQAXWELRV-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-oxobut-1-enyl)benzoate?
The IUPAC name of tert-butyl 2-(4-oxobut-1-enyl)benzoate (CID 170482764) is tert-butyl 2-(4-oxobut-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 2-(4-oxobut-1-enyl)benzoate?
The canonical SMILES for tert-butyl 2-(4-oxobut-1-enyl)benzoate is CC(C)(C)OC(=O)c1ccccc1C=CCC=O.
What is the InChIKey of tert-butyl 2-(4-oxobut-1-enyl)benzoate?
The InChIKey is IRABXAQAXWELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-6,8-11H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-oxobut-1-enyl)benzoate?
tert-butyl 2-(4-oxobut-1-enyl)benzoate has a molecular weight of 246.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-oxobut-1-enyl)benzoate is sourced from PubChem (CID 170482764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).