ethyl 2-acetyl-2-fluoropent-4-enoate

C9H13FO3 — CID 15372207

IUPACethyl 2-acetyl-2-fluoropent-4-enoate
SMILESC=CCC(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13FO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKeyHLLYADJTFZWINQ-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-acetyl-2-fluoropent-4-enoate

ethyl 2-acetyl-2-fluoropent-4-enoate (PubChem CID 15372207) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 2-acetyl-2-fluoropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-fluoropent-4-enoate
PubChem CID15372207
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl 2-acetyl-2-fluoropent-4-enoate
SMILESC=CCC(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13FO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKeyHLLYADJTFZWINQ-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.42
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'}

Analyze ethyl 2-acetyl-2-fluoropent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-allylacetoacetate
CID 95448
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Prop-2-enyl 2-acetylpent-4-enoate
CID 348802
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
2-Allyl-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
CID 10799140
Diethyl 2-fluoro-2-prop-2-enylpropanedioate
CID 14605473
Ethyl 2-acetylhexa-4,5-dienoate
CID 11286842
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
Pent-4-en-1-yl 3-oxobutanoate
CID 12355049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-fluoropent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-fluoropent-4-enoate (CID 15372207) is ethyl 2-acetyl-2-fluoropent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-fluoropent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-fluoropent-4-enoate is C=CCC(F)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-fluoropent-4-enoate?
The InChIKey is HLLYADJTFZWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-acetyl-2-fluoropent-4-enoate?
ethyl 2-acetyl-2-fluoropent-4-enoate has a molecular weight of 188.20 g/mol, XLogP of 1.42, 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-fluoropent-4-enoate is sourced from PubChem (CID 15372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).