tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate

C12H21FO2 — CID 15402234

IUPACtert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate
SMILESCCC(/C=C(\F)C(=O)OC(C)(C)C)CC
InChIInChI=1S/C12H21FO2/c1-6-9(7-2)8-10(13)11(14)15-12(3,4)5/h8-9H,6-7H2,1-5H3/b10-8-
InChIKeyYEOOVJVGVKDEBW-NTMALXAHSA-N
MW216.30 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate

tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate (PubChem CID 15402234) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate
PubChem CID15402234
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Nametert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate
SMILESCCC(/C=C(\F)C(=O)OC(C)(C)C)CC
InChIInChI=1S/C12H21FO2/c1-6-9(7-2)8-10(13)11(14)15-12(3,4)5/h8-9H,6-7H2,1-5H3/b10-8-
InChIKeyYEOOVJVGVKDEBW-NTMALXAHSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.62
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 (Z)-4-ethyl-2-fluorohex-2-enoate?
The IUPAC name of tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate (CID 15402234) is tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate.
What is the SMILES notation for tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate?
The canonical SMILES for tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate is CCC(/C=C(\F)C(=O)OC(C)(C)C)CC.
What is the InChIKey of tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate?
The InChIKey is YEOOVJVGVKDEBW-NTMALXAHSA-N. The full InChI is InChI=1S/C12H21FO2/c1-6-9(7-2)8-10(13)11(14)15-12(3,4)5/h8-9H,6-7H2,1-5H3/b10-8-.
What are the key properties of tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate?
tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate has a molecular weight of 216.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-4-ethyl-2-fluorohex-2-enoate is sourced from PubChem (CID 15402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).