ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate

C13H16O3 — CID 146646679

IUPACethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-4-16-13(15)10(3)9(2)11-5-7-12(14)8-6-11/h5-8,14H,4H2,1-3H3/b10-9+
InChIKeyPKOWCLLTGVCWKA-MDZDMXLPSA-N
MW220.27 g/mol
LogP2.75
Rot. Bonds3

About ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate

ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate (PubChem CID 146646679) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
PubChem CID146646679
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-4-16-13(15)10(3)9(2)11-5-7-12(14)8-6-11/h5-8,14H,4H2,1-3H3/b10-9+
InChIKeyPKOWCLLTGVCWKA-MDZDMXLPSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-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

ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
CID 113420097
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
CID 139176333
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl (Z)-2-methyl-3-(5-methylthiophen-2-yl)but-2-enoate
CID 104503462
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
CID 104503630
ethyl 2,3-diphenylbut-2-enoate
CID 175493323

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate (CID 146646679) is ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate is CCOC(=O)/C(C)=C(\C)c1ccc(O)cc1.
What is the InChIKey of ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate?
The InChIKey is PKOWCLLTGVCWKA-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-16-13(15)10(3)9(2)11-5-7-12(14)8-6-11/h5-8,14H,4H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate?
ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate is sourced from PubChem (CID 146646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).