methyl 4-(4-oxobut-2-enyl)benzoate

C12H12O3 — CID 175523565

IUPACmethyl 4-(4-oxobut-2-enyl)benzoate
SMILESCOC(=O)c1ccc(CC=CC=O)cc1
InChIInChI=1S/C12H12O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-3,5-9H,4H2,1H3
InChIKeyLSZUJGCYDJLCKV-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.77
Rot. Bonds4

About methyl 4-(4-oxobut-2-enyl)benzoate

methyl 4-(4-oxobut-2-enyl)benzoate (PubChem CID 175523565) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-(4-oxobut-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxobut-2-enyl)benzoate
PubChem CID175523565
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-(4-oxobut-2-enyl)benzoate
SMILESCOC(=O)c1ccc(CC=CC=O)cc1
InChIInChI=1S/C12H12O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-3,5-9H,4H2,1H3
InChIKeyLSZUJGCYDJLCKV-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-(3-aminoprop-2-enyl)benzoate
CID 66876620
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxobut-2-enyl)benzoate?
The IUPAC name of methyl 4-(4-oxobut-2-enyl)benzoate (CID 175523565) is methyl 4-(4-oxobut-2-enyl)benzoate.
What is the SMILES notation for methyl 4-(4-oxobut-2-enyl)benzoate?
The canonical SMILES for methyl 4-(4-oxobut-2-enyl)benzoate is COC(=O)c1ccc(CC=CC=O)cc1.
What is the InChIKey of methyl 4-(4-oxobut-2-enyl)benzoate?
The InChIKey is LSZUJGCYDJLCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-3,5-9H,4H2,1H3.
What are the key properties of methyl 4-(4-oxobut-2-enyl)benzoate?
methyl 4-(4-oxobut-2-enyl)benzoate has a molecular weight of 204.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxobut-2-enyl)benzoate is sourced from PubChem (CID 175523565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).