methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate

C15H20O3 — CID 77100370

IUPACmethyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-13(15(16)17-4)8-9-18-14-7-6-11(2)10-12(14)3/h6-8,10H,5,9H2,1-4H3
InChIKeyJXIBAYZLMGKFPV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate

methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate (PubChem CID 77100370) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
PubChem CID77100370
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-13(15(16)17-4)8-9-18-14-7-6-11(2)10-12(14)3/h6-8,10H,5,9H2,1-4H3
InChIKeyJXIBAYZLMGKFPV-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-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

methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl 4-(5-chloro-2-methylphenoxy)-2-ethylbut-2-enoate
CID 77100813
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
CID 77100597
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate (CID 77100370) is methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1ccc(C)cc1C)C(=O)OC.
What is the InChIKey of methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate?
The InChIKey is JXIBAYZLMGKFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-13(15(16)17-4)8-9-18-14-7-6-11(2)10-12(14)3/h6-8,10H,5,9H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate?
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).