4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate

C7H6F3O4- — CID 154093639

IUPAC4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
SMILESCC(OC(=O)C=CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-4(7(8,9)10)14-6(13)3-2-5(11)12/h2-4H,1H3,(H,11,12)/p-1
InChIKeyCGRBYQFBGWYUAP-UHFFFAOYSA-M
MW211.11 g/mol
LogP-0.21
Rot. Bonds3

About 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate

4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate (PubChem CID 154093639) has the molecular formula C7H6F3O4- and a molecular weight of 211.11 g/mol. Its IUPAC name is 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
PubChem CID154093639
Molecular FormulaC7H6F3O4-
Molecular Weight211.11 g/mol
Exact Mass211.02
IUPAC Name4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
SMILESCC(OC(=O)C=CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-4(7(8,9)10)14-6(13)3-2-5(11)12/h2-4H,1H3,(H,11,12)/p-1
InChIKeyCGRBYQFBGWYUAP-UHFFFAOYSA-M
XLogP-0.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate?
The IUPAC name of 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate (CID 154093639) is 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate?
The canonical SMILES for 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate is CC(OC(=O)C=CC(=O)[O-])C(F)(F)F.
What is the InChIKey of 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate?
The InChIKey is CGRBYQFBGWYUAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F3O4/c1-4(7(8,9)10)14-6(13)3-2-5(11)12/h2-4H,1H3,(H,11,12)/p-1.
What are the key properties of 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate?
4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate has a molecular weight of 211.11 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate is sourced from PubChem (CID 154093639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).