3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid

C11H11F5O5 — CID 89072491

IUPAC3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESC=CC(=O)OCC1(C)CC(F)(F)C(C(=O)O)(C(F)(F)F)O1
InChIInChI=1S/C11H11F5O5/c1-3-6(17)20-5-8(2)4-9(12,13)10(21-8,7(18)19)11(14,15)16/h3H,1,4-5H2,2H3,(H,18,19)
InChIKeyMGVOEWCQVZFWCU-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.92
Rot. Bonds4

About 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid

3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 89072491) has the molecular formula C11H11F5O5 and a molecular weight of 318.19 g/mol. Its IUPAC name is 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID89072491
Molecular FormulaC11H11F5O5
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Name3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESC=CC(=O)OCC1(C)CC(F)(F)C(C(=O)O)(C(F)(F)F)O1
InChIInChI=1S/C11H11F5O5/c1-3-6(17)20-5-8(2)4-9(12,13)10(21-8,7(18)19)11(14,15)16/h3H,1,4-5H2,2H3,(H,18,19)
InChIKeyMGVOEWCQVZFWCU-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
[4,4-difluoro-5-hydroxy-3,5-bis(trifluoromethyl)oxolan-3-yl]methyl prop-2-enoate
CID 166810414
[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
[1,2,2-tris(hydroxymethyl)cyclodecyl]methyl prop-2-enoate
CID 118386791
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 166810413
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate
CID 175386379
1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid
CID 70541878
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
CID 154970486
(2-phosphonooxyoxiran-2-yl)methyl prop-2-enoate
CID 156783562

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid (CID 89072491) is 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid is C=CC(=O)OCC1(C)CC(F)(F)C(C(=O)O)(C(F)(F)F)O1.
What is the InChIKey of 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is MGVOEWCQVZFWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5O5/c1-3-6(17)20-5-8(2)4-9(12,13)10(21-8,7(18)19)11(14,15)16/h3H,1,4-5H2,2H3,(H,18,19).
What are the key properties of 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid?
3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 318.19 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 89072491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).