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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate
CID 154190011
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
CID 91731963
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
CID 71381327
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
(E)-but-2-enedioate
CID 5460307
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
(E)-4-[3-[dimethyl(trimethylsilyloxy)silyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]-4-oxobut-2-enoate
CID 151396302
(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)
CID 142313791

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).