2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid

C9H13F3O3 — CID 77102470

IUPAC2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid
SMILESCCC(=CCOC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O3/c1-3-7(8(13)14)4-5-15-6(2)9(10,11)12/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyVYJZJXMLLTZZCB-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.37
Rot. Bonds5

About 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid

2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid (PubChem CID 77102470) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid
PubChem CID77102470
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid
SMILESCCC(=CCOC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O3/c1-3-7(8(13)14)4-5-15-6(2)9(10,11)12/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyVYJZJXMLLTZZCB-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enoic acid
CID 102721459
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
CID 106446591
3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
CID 65439316
1-methylhept-4-ene-1,2,5-tricarboxylic acid
CID 154143775
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101660
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
CID 77101240
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid (CID 77102470) is 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid is CCC(=CCOC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid?
The InChIKey is VYJZJXMLLTZZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-7(8(13)14)4-5-15-6(2)9(10,11)12/h4,6H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid?
2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid has a molecular weight of 226.19 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 77102470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).