ethyl 2-fluoro-3-methylbut-2-enoate

C7H11FO2 — CID 10396959

IUPACethyl 2-fluoro-3-methylbut-2-enoate
SMILESCCOC(=O)C(F)=C(C)C
InChIInChI=1S/C7H11FO2/c1-4-10-7(9)6(8)5(2)3/h4H2,1-3H3
InChIKeyBNWNCVHANYORFN-UHFFFAOYSA-N
MW146.16 g/mol
LogP1.81
Rot. Bonds2

About ethyl 2-fluoro-3-methylbut-2-enoate

ethyl 2-fluoro-3-methylbut-2-enoate (PubChem CID 10396959) has the molecular formula C7H11FO2 and a molecular weight of 146.16 g/mol. Its IUPAC name is ethyl 2-fluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-methylbut-2-enoate
PubChem CID10396959
Molecular FormulaC7H11FO2
Molecular Weight146.16 g/mol
Exact Mass146.07
IUPAC Nameethyl 2-fluoro-3-methylbut-2-enoate
SMILESCCOC(=O)C(F)=C(C)C
InChIInChI=1S/C7H11FO2/c1-4-10-7(9)6(8)5(2)3/h4H2,1-3H3
InChIKeyBNWNCVHANYORFN-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-fluoro-3-methylbut-2-enoate?
The IUPAC name of ethyl 2-fluoro-3-methylbut-2-enoate (CID 10396959) is ethyl 2-fluoro-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-methylbut-2-enoate?
The canonical SMILES for ethyl 2-fluoro-3-methylbut-2-enoate is CCOC(=O)C(F)=C(C)C.
What is the InChIKey of ethyl 2-fluoro-3-methylbut-2-enoate?
The InChIKey is BNWNCVHANYORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2/c1-4-10-7(9)6(8)5(2)3/h4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-methylbut-2-enoate?
ethyl 2-fluoro-3-methylbut-2-enoate has a molecular weight of 146.16 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-methylbut-2-enoate is sourced from PubChem (CID 10396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).