ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate

C17H23FO5 — CID 134853347

IUPACethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
SMILESC=C(CC(F)(C(C)=O)C(=O)OCC)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C17H23FO5/c1-5-23-15(22)17(18,13(4)20)10-11(2)16(12(3)19)9-7-6-8-14(16)21/h2,5-10H2,1,3-4H3
InChIKeyBCCPKOASTVAUBB-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate

ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate (PubChem CID 134853347) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
PubChem CID134853347
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Nameethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
SMILESC=C(CC(F)(C(C)=O)C(=O)OCC)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C17H23FO5/c1-5-23-15(22)17(18,13(4)20)10-11(2)16(12(3)19)9-7-6-8-14(16)21/h2,5-10H2,1,3-4H3
InChIKeyBCCPKOASTVAUBB-UHFFFAOYSA-N
XLogP2.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate?
The IUPAC name of ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate (CID 134853347) is ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate is C=C(CC(F)(C(C)=O)C(=O)OCC)C1(C(C)=O)CCCCC1=O.
What is the InChIKey of ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate?
The InChIKey is BCCPKOASTVAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO5/c1-5-23-15(22)17(18,13(4)20)10-11(2)16(12(3)19)9-7-6-8-14(16)21/h2,5-10H2,1,3-4H3.
What are the key properties of ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate?
ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate has a molecular weight of 326.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate is sourced from PubChem (CID 134853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).