4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one

C9H11F3O4 — CID 142556431

IUPAC4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1(C)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-6-8(2,16-7(13)15-6)14-5-3-4-9(10,11)12/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyWWLKPFIOIQIHPS-ONEGZZNKSA-N
MW240.18 g/mol
LogP2.39
Rot. Bonds3

About 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one

4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one (PubChem CID 142556431) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one
PubChem CID142556431
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1(C)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-6-8(2,16-7(13)15-6)14-5-3-4-9(10,11)12/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyWWLKPFIOIQIHPS-ONEGZZNKSA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one?
The IUPAC name of 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one (CID 142556431) is 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one is CC1OC(=O)OC1(C)OC/C=C/C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one?
The InChIKey is WWLKPFIOIQIHPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-6-8(2,16-7(13)15-6)14-5-3-4-9(10,11)12/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one?
4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one has a molecular weight of 240.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3-dioxolan-2-one is sourced from PubChem (CID 142556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).