2-(4-formylphenyl)ethyl 2-methylprop-2-enoate

C13H14O3 — CID 132521284

IUPAC2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(C=O)cc1
InChIInChI=1S/C13H14O3/c1-10(2)13(15)16-8-7-11-3-5-12(9-14)6-4-11/h3-6,9H,1,7-8H2,2H3
InChIKeyGTBKAJBOLRLGGO-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.16
Rot. Bonds5

About 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate

2-(4-formylphenyl)ethyl 2-methylprop-2-enoate (PubChem CID 132521284) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
PubChem CID132521284
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(C=O)cc1
InChIInChI=1S/C13H14O3/c1-10(2)13(15)16-8-7-11-3-5-12(9-14)6-4-11/h3-6,9H,1,7-8H2,2H3
InChIKeyGTBKAJBOLRLGGO-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-formylphenyl)ethyl 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

2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138706883
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
4-(8-methyl-7-oxonon-8-enyl)benzaldehyde
CID 158019415
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate (CID 132521284) is 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(C=O)cc1.
What is the InChIKey of 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is GTBKAJBOLRLGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(2)13(15)16-8-7-11-3-5-12(9-14)6-4-11/h3-6,9H,1,7-8H2,2H3.
What are the key properties of 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate?
2-(4-formylphenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 132521284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).