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

C10H12F3O4- — CID 154190011

IUPAC4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate
SMILESCCCCC(OC(=O)C=CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-4-7(10(11,12)13)17-9(16)6-5-8(14)15/h5-7H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyHZNRGZCSOSCMBQ-UHFFFAOYSA-M
MW253.20 g/mol
LogP0.96
Rot. Bonds6

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

4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate (PubChem CID 154190011) has the molecular formula C10H12F3O4- and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate
PubChem CID154190011
Molecular FormulaC10H12F3O4-
Molecular Weight253.20 g/mol
Exact Mass253.07
IUPAC Name4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate
SMILESCCCCC(OC(=O)C=CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-4-7(10(11,12)13)17-9(16)6-5-8(14)15/h5-7H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyHZNRGZCSOSCMBQ-UHFFFAOYSA-M
XLogP0.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 50.96
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-trifluorohexan-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

4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639
4-O-(2,2-dimethylheptan-3-yl) 1-O-(3-fluoropropyl) (E)-but-2-enedioate
CID 87227764
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529
dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate?
The IUPAC name of 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate (CID 154190011) is 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate?
The canonical SMILES for 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate is CCCCC(OC(=O)C=CC(=O)[O-])C(F)(F)F.
What is the InChIKey of 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate?
The InChIKey is HZNRGZCSOSCMBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13F3O4/c1-2-3-4-7(10(11,12)13)17-9(16)6-5-8(14)15/h5-7H,2-4H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate?
4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate has a molecular weight of 253.20 g/mol, XLogP of 0.96, 6 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-trifluorohexan-2-yloxy)but-2-enoate is sourced from PubChem (CID 154190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).