methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate

C7H9F3O4 — CID 134599824

IUPACmethyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C)OCOC1C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-6(5(11)12-2)4(7(8,9)10)13-3-14-6/h4H,3H2,1-2H3
InChIKeyMYXCDXUESIOSFT-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.85
Rot. Bonds1

About methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate

methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate (PubChem CID 134599824) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
PubChem CID134599824
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namemethyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C)OCOC1C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-6(5(11)12-2)4(7(8,9)10)13-3-14-6/h4H,3H2,1-2H3
InChIKeyMYXCDXUESIOSFT-UHFFFAOYSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate (CID 134599824) is methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate is COC(=O)C1(C)OCOC1C(F)(F)F.
What is the InChIKey of methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is MYXCDXUESIOSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-6(5(11)12-2)4(7(8,9)10)13-3-14-6/h4H,3H2,1-2H3.
What are the key properties of methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 214.14 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134599824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).