ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate

C16H22O2 — CID 102639297

IUPACethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C16H22O2/c1-6-16(5,15(17)18-7-2)11-14-9-12(3)8-13(4)10-14/h6,8-10H,1,7,11H2,2-5H3
InChIKeyVYNQYURKOCRVGG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate

ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate (PubChem CID 102639297) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
PubChem CID102639297
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C16H22O2/c1-6-16(5,15(17)18-7-2)11-14-9-12(3)8-13(4)10-14/h6,8-10H,1,7,11H2,2-5H3
InChIKeyVYNQYURKOCRVGG-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]but-3-enoate
CID 102638906
ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
CID 102639129
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
CID 102639208
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
CID 102638918
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate (CID 102639297) is ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate is C=CC(C)(Cc1cc(C)cc(C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate?
The InChIKey is VYNQYURKOCRVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-16(5,15(17)18-7-2)11-14-9-12(3)8-13(4)10-14/h6,8-10H,1,7,11H2,2-5H3.
What are the key properties of ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate?
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate is sourced from PubChem (CID 102639297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).