1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate

C12H13F5O6 — CID 162545268

IUPAC1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(C)(C(=O)OC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H13F5O6/c1-6(2)7(18)23-10(3,8(19)21-4)12(16,17)9(20)22-5-11(13,14)15/h1,5H2,2-4H3
InChIKeyMWOZMHNFIROPIQ-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.78
Rot. Bonds6

About 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate

1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 162545268) has the molecular formula C12H13F5O6 and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID162545268
Molecular FormulaC12H13F5O6
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(C)(C(=O)OC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H13F5O6/c1-6(2)7(18)23-10(3,8(19)21-4)12(16,17)9(20)22-5-11(13,14)15/h1,5H2,2-4H3
InChIKeyMWOZMHNFIROPIQ-UHFFFAOYSA-N
XLogP1.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.78
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

2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
CID 155125944
[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 88551950
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
CID 118546560
methyl 2-methylprop-2-enoate;1-O-methyl 6-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2,2,5,5-tetramethylhexanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methylprop-2-enoate
CID 158794120
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate (CID 162545268) is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate is C=C(C)C(=O)OC(C)(C(=O)OC)C(F)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is MWOZMHNFIROPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O6/c1-6(2)7(18)23-10(3,8(19)21-4)12(16,17)9(20)22-5-11(13,14)15/h1,5H2,2-4H3.
What are the key properties of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate?
1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 348.22 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 162545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).