methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate

C13H14O3 — CID 82550916

IUPACmethyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H14O3/c1-9-4-5-10(2)11(8-9)12(14)6-7-13(15)16-3/h4-8H,1-3H3/b7-6+
InChIKeyUDTQJMNVXQBEJS-VOTSOKGWSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds3

About methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate (PubChem CID 82550916) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
PubChem CID82550916
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H14O3/c1-9-4-5-10(2)11(8-9)12(14)6-7-13(15)16-3/h4-8H,1-3H3/b7-6+
InChIKeyUDTQJMNVXQBEJS-VOTSOKGWSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
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

methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
CID 51045992
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide
CID 71654022
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
CID 67563358

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate (CID 82550916) is methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The InChIKey is UDTQJMNVXQBEJS-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-4-5-10(2)11(8-9)12(14)6-7-13(15)16-3/h4-8H,1-3H3/b7-6+.
What are the key properties of methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82550916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).