methyl 2-[(E)-3-oxoprop-1-enyl]benzoate

C11H10O3 — CID 12656130

IUPACmethyl 2-[(E)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C=O
InChIInChI=1S/C11H10O3/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-8H,1H3/b6-4+
InChIKeyNMMONMOXYJIGLW-GQCTYLIASA-N
MW190.20 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-[(E)-3-oxoprop-1-enyl]benzoate

methyl 2-[(E)-3-oxoprop-1-enyl]benzoate (PubChem CID 12656130) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 2-[(E)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-oxoprop-1-enyl]benzoate
PubChem CID12656130
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namemethyl 2-[(E)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C=O
InChIInChI=1S/C11H10O3/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-8H,1H3/b6-4+
InChIKeyNMMONMOXYJIGLW-GQCTYLIASA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.69
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 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
CID 54460534
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
CID 150048479
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-oxoprop-1-enyl]benzoate (CID 12656130) is methyl 2-[(E)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/C=O.
What is the InChIKey of methyl 2-[(E)-3-oxoprop-1-enyl]benzoate?
The InChIKey is NMMONMOXYJIGLW-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10O3/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-8H,1H3/b6-4+.
What are the key properties of methyl 2-[(E)-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate has a molecular weight of 190.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 12656130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).