but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate

C10H15BrO3 — CID 118625551

IUPACbut-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCC.C=CC(C)=O
InChIInChI=1S/C6H9BrO2.C4H6O/c1-3-9-6(8)5(2)4-7;1-3-4(2)5/h2-4H2,1H3;3H,1H2,2H3
InChIKeyPONGLULWKMLSIS-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.26
Rot. Bonds4

About but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate

but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate (PubChem CID 118625551) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Namebut-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
PubChem CID118625551
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Namebut-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCC.C=CC(C)=O
InChIInChI=1S/C6H9BrO2.C4H6O/c1-3-9-6(8)5(2)4-7;1-3-4(2)5/h2-4H2,1H3;3H,1H2,2H3
InChIKeyPONGLULWKMLSIS-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-methylidenehex-5-enoate
CID 10855685
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (E)-2-methylidene-7-oxooct-5-enoate
CID 11745564
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate?
The IUPAC name of but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate (CID 118625551) is but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OCC.C=CC(C)=O.
What is the InChIKey of but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate?
The InChIKey is PONGLULWKMLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2.C4H6O/c1-3-9-6(8)5(2)4-7;1-3-4(2)5/h2-4H2,1H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate?
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate has a molecular weight of 263.13 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 118625551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).