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

C13H16O3 — CID 104503715

IUPACethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(OC)c1
InChIInChI=1S/C13H16O3/c1-4-16-13(14)10(2)8-11-6-5-7-12(9-11)15-3/h5-9H,4H2,1-3H3/b10-8+
InChIKeyQENQWZNXZNXLJE-CSKARUKUSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds4

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

ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate (PubChem CID 104503715) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
PubChem CID104503715
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(OC)c1
InChIInChI=1S/C13H16O3/c1-4-16-13(14)10(2)8-11-6-5-7-12(9-11)15-3/h5-9H,4H2,1-3H3/b10-8+
InChIKeyQENQWZNXZNXLJE-CSKARUKUSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
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-methoxyphenyl)-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 (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 117059022
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
3-(3-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329386

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate (CID 104503715) is ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cccc(OC)c1.
What is the InChIKey of ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is QENQWZNXZNXLJE-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-16-13(14)10(2)8-11-6-5-7-12(9-11)15-3/h5-9H,4H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).