tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate

C16H20O4 — CID 170501800

IUPACtert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
SMILESCOC(=O)CC=Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-15(18)13-9-5-7-12(11-13)8-6-10-14(17)19-4/h5-9,11H,10H2,1-4H3
InChIKeyZGCKODCNQAFZTD-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate

tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate (PubChem CID 170501800) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
PubChem CID170501800
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
SMILESCOC(=O)CC=Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-15(18)13-9-5-7-12(11-13)8-6-10-14(17)19-4/h5-9,11H,10H2,1-4H3
InChIKeyZGCKODCNQAFZTD-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301
tert-butyl 3-(2-cyanoethenyl)benzoate
CID 169484256
methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate?
The IUPAC name of tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate (CID 170501800) is tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate?
The canonical SMILES for tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate is COC(=O)CC=Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate?
The InChIKey is ZGCKODCNQAFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)20-15(18)13-9-5-7-12(11-13)8-6-10-14(17)19-4/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate?
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate is sourced from PubChem (CID 170501800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).