ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate

C14H18O3 — CID 104503552

IUPACethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(OCC)c1
InChIInChI=1S/C14H18O3/c1-4-16-13-8-6-7-12(10-13)9-11(3)14(15)17-5-2/h6-10H,4-5H2,1-3H3/b11-9+
InChIKeyDAQOFJPFVLRJNB-PKNBQFBNSA-N
MW234.29 g/mol
LogP3.05
Rot. Bonds5

About ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate (PubChem CID 104503552) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
PubChem CID104503552
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(OCC)c1
InChIInChI=1S/C14H18O3/c1-4-16-13-8-6-7-12(10-13)9-11(3)14(15)17-5-2/h6-10H,4-5H2,1-3H3/b11-9+
InChIKeyDAQOFJPFVLRJNB-PKNBQFBNSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-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 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
1-ethoxy-3-(2-methylprop-1-enyl)benzene
CID 139695062
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317
3-(3-ethoxyphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79341319
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate (CID 104503552) is ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cccc(OCC)c1.
What is the InChIKey of ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is DAQOFJPFVLRJNB-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-16-13-8-6-7-12(10-13)9-11(3)14(15)17-5-2/h6-10H,4-5H2,1-3H3/b11-9+.
What are the key properties of ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).