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

C17H22O4 — CID 170797047

IUPACtert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
SMILESCCOC(=O)CC=Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H22O4/c1-5-20-15(18)8-6-7-13-9-11-14(12-10-13)16(19)21-17(2,3)4/h6-7,9-12H,5,8H2,1-4H3
InChIKeyLDASQONTJLMOCG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate (PubChem CID 170797047) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
PubChem CID170797047
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nametert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
SMILESCCOC(=O)CC=Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H22O4/c1-5-20-15(18)8-6-7-13-9-11-14(12-10-13)16(19)21-17(2,3)4/h6-7,9-12H,5,8H2,1-4H3
InChIKeyLDASQONTJLMOCG-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate?
The IUPAC name of tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate (CID 170797047) is tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate is CCOC(=O)CC=Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate?
The InChIKey is LDASQONTJLMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-20-15(18)8-6-7-13-9-11-14(12-10-13)16(19)21-17(2,3)4/h6-7,9-12H,5,8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate?
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate is sourced from PubChem (CID 170797047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).