ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate

C11H17FO3 — CID 154932766

IUPACethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate
SMILESC=C(C(C)C)C(F)C(=O)CC(=O)OCC
InChIInChI=1S/C11H17FO3/c1-5-15-10(14)6-9(13)11(12)8(4)7(2)3/h7,11H,4-6H2,1-3H3
InChIKeyCWGYTEAKQQJEHR-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.06
Rot. Bonds6

About ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate

ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate (PubChem CID 154932766) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate
PubChem CID154932766
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Nameethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate
SMILESC=C(C(C)C)C(F)C(=O)CC(=O)OCC
InChIInChI=1S/C11H17FO3/c1-5-15-10(14)6-9(13)11(12)8(4)7(2)3/h7,11H,4-6H2,1-3H3
InChIKeyCWGYTEAKQQJEHR-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate?
The IUPAC name of ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate (CID 154932766) is ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate.
What is the SMILES notation for ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate?
The canonical SMILES for ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate is C=C(C(C)C)C(F)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate?
The InChIKey is CWGYTEAKQQJEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c1-5-15-10(14)6-9(13)11(12)8(4)7(2)3/h7,11H,4-6H2,1-3H3.
What are the key properties of ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate?
ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate has a molecular weight of 216.25 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-6-methyl-5-methylidene-3-oxoheptanoate is sourced from PubChem (CID 154932766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).