ethyl 2-fluoro-2-propan-2-ylbut-3-enoate

C9H15FO2 — CID 71480712

IUPACethyl 2-fluoro-2-propan-2-ylbut-3-enoate
SMILESC=CC(F)(C(=O)OCC)C(C)C
InChIInChI=1S/C9H15FO2/c1-5-9(10,7(3)4)8(11)12-6-2/h5,7H,1,6H2,2-4H3
InChIKeyWZEXZSSPHYCGRP-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-fluoro-2-propan-2-ylbut-3-enoate

ethyl 2-fluoro-2-propan-2-ylbut-3-enoate (PubChem CID 71480712) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl 2-fluoro-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-propan-2-ylbut-3-enoate
PubChem CID71480712
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl 2-fluoro-2-propan-2-ylbut-3-enoate
SMILESC=CC(F)(C(=O)OCC)C(C)C
InChIInChI=1S/C9H15FO2/c1-5-9(10,7(3)4)8(11)12-6-2/h5,7H,1,6H2,2-4H3
InChIKeyWZEXZSSPHYCGRP-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-propan-2-ylbut-3-enoate?
The IUPAC name of ethyl 2-fluoro-2-propan-2-ylbut-3-enoate (CID 71480712) is ethyl 2-fluoro-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for ethyl 2-fluoro-2-propan-2-ylbut-3-enoate?
The canonical SMILES for ethyl 2-fluoro-2-propan-2-ylbut-3-enoate is C=CC(F)(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-fluoro-2-propan-2-ylbut-3-enoate?
The InChIKey is WZEXZSSPHYCGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-5-9(10,7(3)4)8(11)12-6-2/h5,7H,1,6H2,2-4H3.
What are the key properties of ethyl 2-fluoro-2-propan-2-ylbut-3-enoate?
ethyl 2-fluoro-2-propan-2-ylbut-3-enoate has a molecular weight of 174.21 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 71480712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).