4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate

C12H14F2O6 — CID 89113974

IUPAC4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C12H14F2O6/c1-7(5-9(15)19-6-12(2,13)14)10(16)20-8-3-4-18-11(8)17/h8H,1,3-6H2,2H3
InChIKeyLZQWMCIZHQCXJU-UHFFFAOYSA-N
MW292.23 g/mol
LogP0.99
Rot. Bonds6

About 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate

4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate (PubChem CID 89113974) has the molecular formula C12H14F2O6 and a molecular weight of 292.23 g/mol. Its IUPAC name is 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate
PubChem CID89113974
Molecular FormulaC12H14F2O6
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C12H14F2O6/c1-7(5-9(15)19-6-12(2,13)14)10(16)20-8-3-4-18-11(8)17/h8H,1,3-6H2,2H3
InChIKeyLZQWMCIZHQCXJU-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

alpha-(2-Trifluoromethyl-2-propenoyloxy)-gamma-butyrolactone
CID 11183675
(3-Methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
CID 20612651
(4-Fluoro-2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 21863743
(2-Oxooxolan-3-yl) 2-(fluoromethyl)prop-2-enoate
CID 69477689
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116212
Bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116225
Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116230
(2-Oxooxolan-3-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328369
(5-Fluoro-2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 90997737
[2-Oxo-2-(5-oxooxolan-3-yl)oxyethyl] 2-(trifluoromethyl)prop-2-enoate
CID 117801117
[2-Oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-(trifluoromethyl)prop-2-enoate
CID 117801167
3-(2-Fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one
CID 123631242

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate (CID 89113974) is 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(C)(F)F)C(=O)OC1CCOC1=O.
What is the InChIKey of 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate?
The InChIKey is LZQWMCIZHQCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6/c1-7(5-9(15)19-6-12(2,13)14)10(16)20-8-3-4-18-11(8)17/h8H,1,3-6H2,2H3.
What are the key properties of 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate?
4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate has a molecular weight of 292.23 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-difluoropropyl) 1-O-(2-oxooxolan-3-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 89113974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).