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

C14H18O3 — CID 77076214

IUPACmethyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1ccc(C)cc1C
InChIInChI=1S/C14H18O3/c1-10-5-6-13(12(3)9-10)17-8-7-11(2)14(15)16-4/h5-7,9H,8H2,1-4H3
InChIKeyOOHMLWVWVLLBLV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.80
Rot. Bonds4

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

methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate (PubChem CID 77076214) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
PubChem CID77076214
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1ccc(C)cc1C
InChIInChI=1S/C14H18O3/c1-10-5-6-13(12(3)9-10)17-8-7-11(2)14(15)16-4/h5-7,9H,8H2,1-4H3
InChIKeyOOHMLWVWVLLBLV-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
CID 77076452
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate
CID 155762837
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
ethane;1-[(E)-4-methoxybut-2-enoxy]-2,4-dimethylbenzene
CID 143283214
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
2-(2,4-dimethylphenoxy)-1-(2,4,6-trimethylphenyl)ethanone
CID 43411877

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate (CID 77076214) is methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate is COC(=O)C(C)=CCOc1ccc(C)cc1C.
What is the InChIKey of methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate?
The InChIKey is OOHMLWVWVLLBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-5-6-13(12(3)9-10)17-8-7-11(2)14(15)16-4/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate?
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.80, 4 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-methylbut-2-enoate is sourced from PubChem (CID 77076214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).