tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

C12H19FO2 — CID 23044335

IUPACtert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-11(2,3)15-10(14)9(13)6-8-7-12(8,4)5/h6,8H,7H2,1-5H3/b9-6+
InChIKeyBEIUKJWYYOJLIJ-RMKNXTFCSA-N
MW214.28 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 23044335) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID23044335
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Nametert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-11(2,3)15-10(14)9(13)6-8-7-12(8,4)5/h6,8H,7H2,1-5H3/b9-6+
InChIKeyBEIUKJWYYOJLIJ-RMKNXTFCSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 23044335) is tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is CC(C)(C)OC(=O)/C(F)=C\C1CC1(C)C.
What is the InChIKey of tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is BEIUKJWYYOJLIJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19FO2/c1-11(2,3)15-10(14)9(13)6-8-7-12(8,4)5/h6,8H,7H2,1-5H3/b9-6+.
What are the key properties of tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 214.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 23044335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).