ethyl 3-fluoro-2-methylidenepent-4-enoate

C8H11FO2 — CID 88704340

IUPACethyl 3-fluoro-2-methylidenepent-4-enoate
SMILESC=CC(F)C(=C)C(=O)OCC
InChIInChI=1S/C8H11FO2/c1-4-7(9)6(3)8(10)11-5-2/h4,7H,1,3,5H2,2H3
InChIKeyXOQBMHDCWWUPNI-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.63
Rot. Bonds4

About ethyl 3-fluoro-2-methylidenepent-4-enoate

ethyl 3-fluoro-2-methylidenepent-4-enoate (PubChem CID 88704340) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is ethyl 3-fluoro-2-methylidenepent-4-enoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-methylidenepent-4-enoate
PubChem CID88704340
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Nameethyl 3-fluoro-2-methylidenepent-4-enoate
SMILESC=CC(F)C(=C)C(=O)OCC
InChIInChI=1S/C8H11FO2/c1-4-7(9)6(3)8(10)11-5-2/h4,7H,1,3,5H2,2H3
InChIKeyXOQBMHDCWWUPNI-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-fluoro-2-methylidenepent-4-enoate?
The IUPAC name of ethyl 3-fluoro-2-methylidenepent-4-enoate (CID 88704340) is ethyl 3-fluoro-2-methylidenepent-4-enoate.
What is the SMILES notation for ethyl 3-fluoro-2-methylidenepent-4-enoate?
The canonical SMILES for ethyl 3-fluoro-2-methylidenepent-4-enoate is C=CC(F)C(=C)C(=O)OCC.
What is the InChIKey of ethyl 3-fluoro-2-methylidenepent-4-enoate?
The InChIKey is XOQBMHDCWWUPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-4-7(9)6(3)8(10)11-5-2/h4,7H,1,3,5H2,2H3.
What are the key properties of ethyl 3-fluoro-2-methylidenepent-4-enoate?
ethyl 3-fluoro-2-methylidenepent-4-enoate has a molecular weight of 158.17 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-methylidenepent-4-enoate is sourced from PubChem (CID 88704340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).