bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate

C13H17F3O6 — CID 59620792

IUPACbis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate
SMILESC=CCC(C(=O)OCOC)(C(=O)OCOC)C(F)(F)C(=C)F
InChIInChI=1S/C13H17F3O6/c1-5-6-12(10(17)21-7-19-3,11(18)22-8-20-4)13(15,16)9(2)14/h5H,1-2,6-8H2,3-4H3
InChIKeyRJNCKDPHLMREPH-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.96
Rot. Bonds10

About bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate

bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate (PubChem CID 59620792) has the molecular formula C13H17F3O6 and a molecular weight of 326.27 g/mol. Its IUPAC name is bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate.

Molecular Properties

Compound Namebis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate
PubChem CID59620792
Molecular FormulaC13H17F3O6
Molecular Weight326.27 g/mol
Exact Mass326.10
IUPAC Namebis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate
SMILESC=CCC(C(=O)OCOC)(C(=O)OCOC)C(F)(F)C(=C)F
InChIInChI=1S/C13H17F3O6/c1-5-6-12(10(17)21-7-19-3,11(18)22-8-20-4)13(15,16)9(2)14/h5H,1-2,6-8H2,3-4H3
InChIKeyRJNCKDPHLMREPH-UHFFFAOYSA-N
XLogP1.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene;dimethoxymethane;prop-2-enoic acid
CID 174603186
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CID 10261200
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
dimethoxymethane;methyl prop-2-enoate
CID 162245850
2,3,3,4,4-pentafluoro-6-methoxyhex-1-ene
CID 22897553
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312

Frequently Asked Questions

What is the IUPAC name of bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate?
The IUPAC name of bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate (CID 59620792) is bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate.
What is the SMILES notation for bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate?
The canonical SMILES for bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate is C=CCC(C(=O)OCOC)(C(=O)OCOC)C(F)(F)C(=C)F.
What is the InChIKey of bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate?
The InChIKey is RJNCKDPHLMREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O6/c1-5-6-12(10(17)21-7-19-3,11(18)22-8-20-4)13(15,16)9(2)14/h5H,1-2,6-8H2,3-4H3.
What are the key properties of bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate?
bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate has a molecular weight of 326.27 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methoxymethyl) 2-prop-2-enyl-2-(1,1,2-trifluoroprop-2-enyl)propanedioate is sourced from PubChem (CID 59620792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).