methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate

C13H14O4 — CID 54092134

IUPACmethyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILESCCOC(=O)C=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H14O4/c1-3-17-12(14)8-7-10-5-4-6-11(9-10)13(15)16-2/h4-9H,3H2,1-2H3
InChIKeyMUPFPPLHBDFJEO-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate

methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 54092134) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
PubChem CID54092134
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILESCCOC(=O)C=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H14O4/c1-3-17-12(14)8-7-10-5-4-6-11(9-10)13(15)16-2/h4-9H,3H2,1-2H3
InChIKeyMUPFPPLHBDFJEO-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
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

ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 54092134) is methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate is CCOC(=O)C=Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is MUPFPPLHBDFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-12(14)8-7-10-5-4-6-11(9-10)13(15)16-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 54092134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).