2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

C7H7F3O5 — CID 150314876

IUPAC2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC(=O)O)OC(C(F)(F)F)OC1=O
InChIInChI=1S/C7H7F3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12)
InChIKeyGMJQTTNGOABQNJ-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.68
Rot. Bonds2

About 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 150314876) has the molecular formula C7H7F3O5 and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID150314876
Molecular FormulaC7H7F3O5
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC(=O)O)OC(C(F)(F)F)OC1=O
InChIInChI=1S/C7H7F3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12)
InChIKeyGMJQTTNGOABQNJ-UHFFFAOYSA-N
XLogP0.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
2-[(2S,4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 25172330
2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 10779234
2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 11254542
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 12070940
2-[5-Oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 15223780
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 101034861
2-[4-Methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]aceticacid
CID 155973067
2-(2-Tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 13296186
2-[4-Methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 73096137
(2S)-2-[(4R)-2-methyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 89191877
2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 10911048

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (CID 150314876) is 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is CC1(CC(=O)O)OC(C(F)(F)F)OC1=O.
What is the InChIKey of 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is GMJQTTNGOABQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12).
What are the key properties of 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 228.12 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 150314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).