prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate

C8H5F3O5 — CID 139296028

IUPACprop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C(F)(F)F
InChIInChI=1S/C8H5F3O5/c1-2-3-14-6(12)4-5(8(9,10)11)16-7(13)15-4/h1,4-5H,3H2
InChIKeyYXKFNLFUCBIEMB-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.63
Rot. Bonds2

About prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate

prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate (PubChem CID 139296028) has the molecular formula C8H5F3O5 and a molecular weight of 238.12 g/mol. Its IUPAC name is prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
PubChem CID139296028
Molecular FormulaC8H5F3O5
Molecular Weight238.12 g/mol
Exact Mass238.01
IUPAC Nameprop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C(F)(F)F
InChIInChI=1S/C8H5F3O5/c1-2-3-14-6(12)4-5(8(9,10)11)16-7(13)15-4/h1,4-5H,3H2
InChIKeyYXKFNLFUCBIEMB-UHFFFAOYSA-N
XLogP0.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate (CID 139296028) is prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate is C#CCOC(=O)C1OC(=O)OC1C(F)(F)F.
What is the InChIKey of prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is YXKFNLFUCBIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5/c1-2-3-14-6(12)4-5(8(9,10)11)16-7(13)15-4/h1,4-5H,3H2.
What are the key properties of prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate?
prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 238.12 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-oxo-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 139296028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).