ethyl 2-but-2-en-2-yl-5-fluorohexanoate

C12H21FO2 — CID 123297600

IUPACethyl 2-but-2-en-2-yl-5-fluorohexanoate
SMILESCC=C(C)C(CCC(C)F)C(=O)OCC
InChIInChI=1S/C12H21FO2/c1-5-9(3)11(8-7-10(4)13)12(14)15-6-2/h5,10-11H,6-8H2,1-4H3
InChIKeyLUJUUQOODGJCOC-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-but-2-en-2-yl-5-fluorohexanoate

ethyl 2-but-2-en-2-yl-5-fluorohexanoate (PubChem CID 123297600) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 2-but-2-en-2-yl-5-fluorohexanoate.

Molecular Properties

Compound Nameethyl 2-but-2-en-2-yl-5-fluorohexanoate
PubChem CID123297600
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Nameethyl 2-but-2-en-2-yl-5-fluorohexanoate
SMILESCC=C(C)C(CCC(C)F)C(=O)OCC
InChIInChI=1S/C12H21FO2/c1-5-9(3)11(8-7-10(4)13)12(14)15-6-2/h5,10-11H,6-8H2,1-4H3
InChIKeyLUJUUQOODGJCOC-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-2-en-2-yl-5-fluorohexanoate?
The IUPAC name of ethyl 2-but-2-en-2-yl-5-fluorohexanoate (CID 123297600) is ethyl 2-but-2-en-2-yl-5-fluorohexanoate.
What is the SMILES notation for ethyl 2-but-2-en-2-yl-5-fluorohexanoate?
The canonical SMILES for ethyl 2-but-2-en-2-yl-5-fluorohexanoate is CC=C(C)C(CCC(C)F)C(=O)OCC.
What is the InChIKey of ethyl 2-but-2-en-2-yl-5-fluorohexanoate?
The InChIKey is LUJUUQOODGJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-5-9(3)11(8-7-10(4)13)12(14)15-6-2/h5,10-11H,6-8H2,1-4H3.
What are the key properties of ethyl 2-but-2-en-2-yl-5-fluorohexanoate?
ethyl 2-but-2-en-2-yl-5-fluorohexanoate has a molecular weight of 216.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-2-en-2-yl-5-fluorohexanoate is sourced from PubChem (CID 123297600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).