(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate

C9H9F3O5 — CID 118000404

IUPAC(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate
SMILESO=C(CCCC(F)(F)F)OCc1coc(=O)o1
InChIInChI=1S/C9H9F3O5/c10-9(11,12)3-1-2-7(13)15-4-6-5-16-8(14)17-6/h5H,1-4H2
InChIKeyJITMSGVXCXTERT-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.01
Rot. Bonds5

About (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate

(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate (PubChem CID 118000404) has the molecular formula C9H9F3O5 and a molecular weight of 254.16 g/mol. Its IUPAC name is (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate
PubChem CID118000404
Molecular FormulaC9H9F3O5
Molecular Weight254.16 g/mol
Exact Mass254.04
IUPAC Name(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate
SMILESO=C(CCCC(F)(F)F)OCc1coc(=O)o1
InChIInChI=1S/C9H9F3O5/c10-9(11,12)3-1-2-7(13)15-4-6-5-16-8(14)17-6/h5H,1-4H2
InChIKeyJITMSGVXCXTERT-UHFFFAOYSA-N
XLogP2.01
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118000401
4-(2,2,3,3,4,4,5,5-Octafluoropentoxymethyl)-1,3-dioxol-2-one
CID 153312364
4-(3,3,4,4,5,5,5-Heptafluoropentoxymethyl)-1,3-dioxol-2-one
CID 153312396
(2,2-Dimethyl-1,3-dioxol-4-yl)methyl pentanoate
CID 155678511

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate?
The IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate (CID 118000404) is (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate.
What is the SMILES notation for (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate?
The canonical SMILES for (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate is O=C(CCCC(F)(F)F)OCc1coc(=O)o1.
What is the InChIKey of (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate?
The InChIKey is JITMSGVXCXTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5/c10-9(11,12)3-1-2-7(13)15-4-6-5-16-8(14)17-6/h5H,1-4H2.
What are the key properties of (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate?
(2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate has a molecular weight of 254.16 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate is sourced from PubChem (CID 118000404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).