3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione

C9H9F3O3 — CID 90347100

IUPAC3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione
SMILESC=C(C)C(C1CC(=O)OC1=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-4(2)7(9(10,11)12)5-3-6(13)15-8(5)14/h5,7H,1,3H2,2H3
InChIKeyNTVNEQSGMKIFIY-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.83
Rot. Bonds2

About 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione

3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione (PubChem CID 90347100) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione
PubChem CID90347100
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione
SMILESC=C(C)C(C1CC(=O)OC1=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-4(2)7(9(10,11)12)5-3-6(13)15-8(5)14/h5,7H,1,3H2,2H3
InChIKeyNTVNEQSGMKIFIY-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione (CID 90347100) is 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione is C=C(C)C(C1CC(=O)OC1=O)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione?
The InChIKey is NTVNEQSGMKIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-4(2)7(9(10,11)12)5-3-6(13)15-8(5)14/h5,7H,1,3H2,2H3.
What are the key properties of 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione?
3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione has a molecular weight of 222.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 90347100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).