methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate

C13H14O4 — CID 134965384

IUPACmethyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
SMILESCOCC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14O4/c1-16-9-12(14)8-5-10-3-6-11(7-4-10)13(15)17-2/h3-8H,9H2,1-2H3/b8-5+
InChIKeyWUHXMOYKAKRBAM-VMPITWQZSA-N
MW234.25 g/mol
LogP1.70
Rot. Bonds5

About methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate

methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate (PubChem CID 134965384) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
PubChem CID134965384
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
SMILESCOCC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14O4/c1-16-9-12(14)8-5-10-3-6-11(7-4-10)13(15)17-2/h3-8H,9H2,1-2H3/b8-5+
InChIKeyWUHXMOYKAKRBAM-VMPITWQZSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
CID 90455248
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl 4-but-1-enylbenzoate
CID 69135322
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate (CID 134965384) is methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate is COCC(=O)/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate?
The InChIKey is WUHXMOYKAKRBAM-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-9-12(14)8-5-10-3-6-11(7-4-10)13(15)17-2/h3-8H,9H2,1-2H3/b8-5+.
What are the key properties of methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate?
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate is sourced from PubChem (CID 134965384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).