ethyl (E)-2-fluorohex-2-enoate

C8H13FO2 — CID 12705931

IUPACethyl (E)-2-fluorohex-2-enoate
SMILESCCC/C=C(/F)C(=O)OCC
InChIInChI=1S/C8H13FO2/c1-3-5-6-7(9)8(10)11-4-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyJWCZIYIXBASBFH-VOTSOKGWSA-N
MW160.19 g/mol
LogP2.20
Rot. Bonds4

About ethyl (E)-2-fluorohex-2-enoate

ethyl (E)-2-fluorohex-2-enoate (PubChem CID 12705931) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is ethyl (E)-2-fluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluorohex-2-enoate
PubChem CID12705931
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Nameethyl (E)-2-fluorohex-2-enoate
SMILESCCC/C=C(/F)C(=O)OCC
InChIInChI=1S/C8H13FO2/c1-3-5-6-7(9)8(10)11-4-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyJWCZIYIXBASBFH-VOTSOKGWSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-fluorohex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluorohex-2-enoate?
The IUPAC name of ethyl (E)-2-fluorohex-2-enoate (CID 12705931) is ethyl (E)-2-fluorohex-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluorohex-2-enoate?
The canonical SMILES for ethyl (E)-2-fluorohex-2-enoate is CCC/C=C(/F)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-fluorohex-2-enoate?
The InChIKey is JWCZIYIXBASBFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13FO2/c1-3-5-6-7(9)8(10)11-4-2/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-fluorohex-2-enoate?
ethyl (E)-2-fluorohex-2-enoate has a molecular weight of 160.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluorohex-2-enoate is sourced from PubChem (CID 12705931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).