5-ethyl-4-fluorohept-4-en-3-one

C9H15FO — CID 45119058

IUPAC5-ethyl-4-fluorohept-4-en-3-one
SMILESCCC(=O)C(F)=C(CC)CC
InChIInChI=1S/C9H15FO/c1-4-7(5-2)9(10)8(11)6-3/h4-6H2,1-3H3
InChIKeyLGTZIQXIFUZDJP-UHFFFAOYSA-N
MW158.22 g/mol
LogP3.01
Rot. Bonds4

About 5-ethyl-4-fluorohept-4-en-3-one

5-ethyl-4-fluorohept-4-en-3-one (PubChem CID 45119058) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 5-ethyl-4-fluorohept-4-en-3-one.

Molecular Properties

Compound Name5-ethyl-4-fluorohept-4-en-3-one
PubChem CID45119058
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name5-ethyl-4-fluorohept-4-en-3-one
SMILESCCC(=O)C(F)=C(CC)CC
InChIInChI=1S/C9H15FO/c1-4-7(5-2)9(10)8(11)6-3/h4-6H2,1-3H3
InChIKeyLGTZIQXIFUZDJP-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-fluorohept-4-en-3-one?
The IUPAC name of 5-ethyl-4-fluorohept-4-en-3-one (CID 45119058) is 5-ethyl-4-fluorohept-4-en-3-one.
What is the SMILES notation for 5-ethyl-4-fluorohept-4-en-3-one?
The canonical SMILES for 5-ethyl-4-fluorohept-4-en-3-one is CCC(=O)C(F)=C(CC)CC.
What is the InChIKey of 5-ethyl-4-fluorohept-4-en-3-one?
The InChIKey is LGTZIQXIFUZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO/c1-4-7(5-2)9(10)8(11)6-3/h4-6H2,1-3H3.
What are the key properties of 5-ethyl-4-fluorohept-4-en-3-one?
5-ethyl-4-fluorohept-4-en-3-one has a molecular weight of 158.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-fluorohept-4-en-3-one is sourced from PubChem (CID 45119058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).