ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate

C9H13FO3 — CID 132601216

IUPACethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C(\CF)C(C)=O
InChIInChI=1S/C9H13FO3/c1-4-13-9(12)6(2)8(5-10)7(3)11/h4-5H2,1-3H3/b8-6+
InChIKeyXOIIQOXZFFPEEO-SOFGYWHQSA-N
MW188.20 g/mol
LogP1.42
Rot. Bonds4

About ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate

ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate (PubChem CID 132601216) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate
PubChem CID132601216
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C(\CF)C(C)=O
InChIInChI=1S/C9H13FO3/c1-4-13-9(12)6(2)8(5-10)7(3)11/h4-5H2,1-3H3/b8-6+
InChIKeyXOIIQOXZFFPEEO-SOFGYWHQSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate (CID 132601216) is ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate is CCOC(=O)/C(C)=C(\CF)C(C)=O.
What is the InChIKey of ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate?
The InChIKey is XOIIQOXZFFPEEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13FO3/c1-4-13-9(12)6(2)8(5-10)7(3)11/h4-5H2,1-3H3/b8-6+.
What are the key properties of ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate?
ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate has a molecular weight of 188.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 132601216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).