ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate

C13H19FO2 — CID 171855229

IUPACethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1C1CCCC1
InChIInChI=1S/C13H19FO2/c1-2-16-13(15)12(14)8-10-7-11(10)9-5-3-4-6-9/h8-11H,2-7H2,1H3/b12-8-
InChIKeyXDBWTJAADLLQMX-WQLSENKSSA-N
MW226.29 g/mol
LogP3.23
Rot. Bonds4

About ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate

ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 171855229) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID171855229
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Nameethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1C1CCCC1
InChIInChI=1S/C13H19FO2/c1-2-16-13(15)12(14)8-10-7-11(10)9-5-3-4-6-9/h8-11H,2-7H2,1H3/b12-8-
InChIKeyXDBWTJAADLLQMX-WQLSENKSSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
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 ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate (CID 171855229) is ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C/C1CC1C1CCCC1.
What is the InChIKey of ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is XDBWTJAADLLQMX-WQLSENKSSA-N. The full InChI is InChI=1S/C13H19FO2/c1-2-16-13(15)12(14)8-10-7-11(10)9-5-3-4-6-9/h8-11H,2-7H2,1H3/b12-8-.
What are the key properties of ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate?
ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 226.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-cyclopentylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 171855229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).