methyl 3-benzoylbut-3-enoate

C12H12O3 — CID 10845850

IUPACmethyl 3-benzoylbut-3-enoate
SMILESC=C(CC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyMMAJXVJTOBNDCQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-benzoylbut-3-enoate

methyl 3-benzoylbut-3-enoate (PubChem CID 10845850) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-benzoylbut-3-enoate.

Molecular Properties

Compound Namemethyl 3-benzoylbut-3-enoate
PubChem CID10845850
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-benzoylbut-3-enoate
SMILESC=C(CC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyMMAJXVJTOBNDCQ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzoylbut-3-enoic acid
CID 12600140
2-methylidene-1-phenylbutan-1-one
CID 11788458
methyl (E)-3-phenylpent-3-enoate
CID 10012736
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357
methyl 3-benzamido-3-oxopropanoate
CID 11345054
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
CID 12678976
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
CID 172688243
CID 172688243
methyl 3-[(2-methylphenyl)methyl]but-3-enoate
CID 117268934
ethyl 3-(pyridine-3-carbonyl)but-3-enoate
CID 22457754

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoylbut-3-enoate?
The IUPAC name of methyl 3-benzoylbut-3-enoate (CID 10845850) is methyl 3-benzoylbut-3-enoate.
What is the SMILES notation for methyl 3-benzoylbut-3-enoate?
The canonical SMILES for methyl 3-benzoylbut-3-enoate is C=C(CC(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzoylbut-3-enoate?
The InChIKey is MMAJXVJTOBNDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of methyl 3-benzoylbut-3-enoate?
methyl 3-benzoylbut-3-enoate has a molecular weight of 204.22 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoylbut-3-enoate is sourced from PubChem (CID 10845850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).