ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate

C13H21FO2 — CID 171855211

IUPACethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1C(CC)CC
InChIInChI=1S/C13H21FO2/c1-4-9(5-2)11-7-10(11)8-12(14)13(15)16-6-3/h8-11H,4-7H2,1-3H3/b12-8-
InChIKeyHDQYRFGWAXUVTH-WQLSENKSSA-N
MW228.31 g/mol
LogP3.48
Rot. Bonds6

About ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate

ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate (PubChem CID 171855211) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate
PubChem CID171855211
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Nameethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1C(CC)CC
InChIInChI=1S/C13H21FO2/c1-4-9(5-2)11-7-10(11)8-12(14)13(15)16-6-3/h8-11H,4-7H2,1-3H3/b12-8-
InChIKeyHDQYRFGWAXUVTH-WQLSENKSSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.48
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)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate (CID 171855211) is ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate is CCOC(=O)/C(F)=C/C1CC1C(CC)CC.
What is the InChIKey of ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate?
The InChIKey is HDQYRFGWAXUVTH-WQLSENKSSA-N. The full InChI is InChI=1S/C13H21FO2/c1-4-9(5-2)11-7-10(11)8-12(14)13(15)16-6-3/h8-11H,4-7H2,1-3H3/b12-8-.
What are the key properties of ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate?
ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 171855211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).