ethyl (E)-2-(4-methylphenyl)but-2-enoate

C13H16O2 — CID 88506230

IUPACethyl (E)-2-(4-methylphenyl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h4,6-9H,5H2,1-3H3/b12-4+
InChIKeyLOTREMGCBLEXEW-UUILKARUSA-N
MW204.27 g/mol
LogP2.96
Rot. Bonds3

About ethyl (E)-2-(4-methylphenyl)but-2-enoate

ethyl (E)-2-(4-methylphenyl)but-2-enoate (PubChem CID 88506230) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (E)-2-(4-methylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-methylphenyl)but-2-enoate
PubChem CID88506230
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl (E)-2-(4-methylphenyl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h4,6-9H,5H2,1-3H3/b12-4+
InChIKeyLOTREMGCBLEXEW-UUILKARUSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
CID 138968861
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
CID 25002773
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823
ethyl 2-phenylpent-2-enoate
CID 148550128
diethyl (Z)-2-(4-formylphenyl)but-2-enedioate
CID 18348059

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-methylphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(4-methylphenyl)but-2-enoate (CID 88506230) is ethyl (E)-2-(4-methylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-methylphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-methylphenyl)but-2-enoate is C/C=C(/C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-(4-methylphenyl)but-2-enoate?
The InChIKey is LOTREMGCBLEXEW-UUILKARUSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h4,6-9H,5H2,1-3H3/b12-4+.
What are the key properties of ethyl (E)-2-(4-methylphenyl)but-2-enoate?
ethyl (E)-2-(4-methylphenyl)but-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-methylphenyl)but-2-enoate is sourced from PubChem (CID 88506230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).