ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate

C13H21FO2 — CID 172640159

IUPACethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate
SMILESCCCCCC1CC1/C=C(\F)C(=O)OCC
InChIInChI=1S/C13H21FO2/c1-3-5-6-7-10-8-11(10)9-12(14)13(15)16-4-2/h9-11H,3-8H2,1-2H3/b12-9-
InChIKeyKCIFNDPBVHDLMM-XFXZXTDPSA-N
MW228.31 g/mol
LogP3.62
Rot. Bonds7

About ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate

ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate (PubChem CID 172640159) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate
PubChem CID172640159
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Nameethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate
SMILESCCCCCC1CC1/C=C(\F)C(=O)OCC
InChIInChI=1S/C13H21FO2/c1-3-5-6-7-10-8-11(10)9-12(14)13(15)16-4-2/h9-11H,3-8H2,1-2H3/b12-9-
InChIKeyKCIFNDPBVHDLMM-XFXZXTDPSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclopropyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate (CID 172640159) is ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate is CCCCCC1CC1/C=C(\F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate?
The InChIKey is KCIFNDPBVHDLMM-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H21FO2/c1-3-5-6-7-10-8-11(10)9-12(14)13(15)16-4-2/h9-11H,3-8H2,1-2H3/b12-9-.
What are the key properties of ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate?
ethyl (Z)-2-fluoro-3-(2-pentylcyclopropyl)prop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.62, 7 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-pentylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 172640159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).