tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate

C12H18N2O2 — CID 167854136

IUPACtert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate
SMILESCc1ncc(/C=C/C(=O)OC(C)(C)C)n1C
InChIInChI=1S/C12H18N2O2/c1-9-13-8-10(14(9)5)6-7-11(15)16-12(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyMZDAJLHOQMXBOL-VOTSOKGWSA-N
MW222.29 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate

tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate (PubChem CID 167854136) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate
PubChem CID167854136
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate
SMILESCc1ncc(/C=C/C(=O)OC(C)(C)C)n1C
InChIInChI=1S/C12H18N2O2/c1-9-13-8-10(14(9)5)6-7-11(15)16-12(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyMZDAJLHOQMXBOL-VOTSOKGWSA-N
XLogP2.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate (CID 167854136) is tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate is Cc1ncc(/C=C/C(=O)OC(C)(C)C)n1C.
What is the InChIKey of tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate?
The InChIKey is MZDAJLHOQMXBOL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-13-8-10(14(9)5)6-7-11(15)16-12(2,3)4/h6-8H,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate?
tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 167854136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).