2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid

C9H13F3O3 — CID 102639499

IUPAC2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O3/c1-3-8(2,7(13)14)4-5-15-6-9(10,11)12/h3H,1,4-6H2,2H3,(H,13,14)
InChIKeyUXAMPTCLTVYPDR-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.23
Rot. Bonds6

About 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid

2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid (PubChem CID 102639499) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid
PubChem CID102639499
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O3/c1-3-8(2,7(13)14)4-5-15-6-9(10,11)12/h3H,1,4-6H2,2H3,(H,13,14)
InChIKeyUXAMPTCLTVYPDR-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid?
The IUPAC name of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid (CID 102639499) is 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid?
The canonical SMILES for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid is C=CC(C)(CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid?
The InChIKey is UXAMPTCLTVYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-8(2,7(13)14)4-5-15-6-9(10,11)12/h3H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid?
2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid has a molecular weight of 226.19 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid is sourced from PubChem (CID 102639499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).