ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate

C9H15FO2 — CID 15595233

IUPACethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate
SMILESCCOC(=O)/C(=C/F)CC(C)C
InChIInChI=1S/C9H15FO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyFMXRZTHJYWJWRO-SOFGYWHQSA-N
MW174.21 g/mol
LogP2.45
Rot. Bonds4

About ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate

ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate (PubChem CID 15595233) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate
PubChem CID15595233
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate
SMILESCCOC(=O)/C(=C/F)CC(C)C
InChIInChI=1S/C9H15FO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyFMXRZTHJYWJWRO-SOFGYWHQSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.45
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 (2E)-2-(fluoromethylidene)-4-methylpentanoate?
The IUPAC name of ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate (CID 15595233) is ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate.
What is the SMILES notation for ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate?
The canonical SMILES for ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate is CCOC(=O)/C(=C/F)CC(C)C.
What is the InChIKey of ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate?
The InChIKey is FMXRZTHJYWJWRO-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15FO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate?
ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate has a molecular weight of 174.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(fluoromethylidene)-4-methylpentanoate is sourced from PubChem (CID 15595233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).