ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate

C10H15FO3 — CID 15372208

IUPACethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate
SMILESC=C(C)CC(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15FO3/c1-5-14-9(13)10(11,8(4)12)6-7(2)3/h2,5-6H2,1,3-4H3
InChIKeyKQEIAXJHALWFFD-UHFFFAOYSA-N
MW202.22 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate

ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate (PubChem CID 15372208) has the molecular formula C10H15FO3 and a molecular weight of 202.22 g/mol. Its IUPAC name is ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate
PubChem CID15372208
Molecular FormulaC10H15FO3
Molecular Weight202.22 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate
SMILESC=C(C)CC(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15FO3/c1-5-14-9(13)10(11,8(4)12)6-7(2)3/h2,5-6H2,1,3-4H3
InChIKeyKQEIAXJHALWFFD-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.81
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 2-acetyl-2-fluoro-4-methylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate (CID 15372208) is ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate is C=C(C)CC(F)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate?
The InChIKey is KQEIAXJHALWFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3/c1-5-14-9(13)10(11,8(4)12)6-7(2)3/h2,5-6H2,1,3-4H3.
What are the key properties of ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate?
ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate has a molecular weight of 202.22 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate is sourced from PubChem (CID 15372208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).