bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate

C45H46F30O10 — CID 157142880

IUPACbis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(F)(F)F.C=C(C(=O)OCOC)C(F)(F)F.C=COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21
InChIInChI=1S/C14H14F12O3.2C10H10F6O.C6H7F3O3.C5H5F3O2/c1-2-29-8-4-6(9(27,11(15,16)17)12(18,19)20)3-7(5-8)10(28,13(21,22)23)14(24,25)26;2*11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8;1-4(6(7,8)9)5(10)12-3-11-2;1-3(4(9)10-2)5(6,7)8/h2,6-8,27-28H,1,3-5H2;2*4-7H,1-3H2;1,3H2,2H3;1H2,2H3
InChIKeyAKJPOFNAILNDNL-UHFFFAOYSA-N
MW1316.79 g/mol
LogP13.76
Rot. Bonds8

About bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate

bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 157142880) has the molecular formula C45H46F30O10 and a molecular weight of 1316.79 g/mol. Its IUPAC name is bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID157142880
Molecular FormulaC45H46F30O10
Molecular Weight1316.79 g/mol
Exact Mass1316.26
IUPAC Namebis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(F)(F)F.C=C(C(=O)OCOC)C(F)(F)F.C=COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21
InChIInChI=1S/C14H14F12O3.2C10H10F6O.C6H7F3O3.C5H5F3O2/c1-2-29-8-4-6(9(27,11(15,16)17)12(18,19)20)3-7(5-8)10(28,13(21,22)23)14(24,25)26;2*11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8;1-4(6(7,8)9)5(10)12-3-11-2;1-3(4(9)10-2)5(6,7)8/h2,6-8,27-28H,1,3-5H2;2*4-7H,1-3H2;1,3H2,2H3;1H2,2H3
InChIKeyAKJPOFNAILNDNL-UHFFFAOYSA-N
XLogP13.76
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.79
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate with MolForge

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Related Compounds

[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5-[2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
CID 58388556
2-ethenoxy-1,1,1-trifluoroethane;[2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate;3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene
CID 158085700
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
CID 89187951
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 118222030
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 21041932
2-[3-butan-2-yloxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59752408
[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 58388563
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
CID 90771270
methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 59429091
4-ethenoxytricyclo[5.2.1.02,6]decane
CID 58122806

Frequently Asked Questions

What is the IUPAC name of bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate (CID 157142880) is bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC)C(F)(F)F.C=C(C(=O)OCOC)C(F)(F)F.C=COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21.FC(F)(F)C1(C(F)(F)F)OC2C3CCC(C3)C21.
What is the InChIKey of bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AKJPOFNAILNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F12O3.2C10H10F6O.C6H7F3O3.C5H5F3O2/c1-2-29-8-4-6(9(27,11(15,16)17)12(18,19)20)3-7(5-8)10(28,13(21,22)23)14(24,25)26;2*11-9(12,13)8(10(14,15)16)6-4-1-2-5(3-4)7(6)17-8;1-4(6(7,8)9)5(10)12-3-11-2;1-3(4(9)10-2)5(6,7)8/h2,6-8,27-28H,1,3-5H2;2*4-7H,1-3H2;1,3H2,2H3;1H2,2H3.
What are the key properties of bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 1316.79 g/mol, XLogP of 13.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane);2-[3-ethenoxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methoxymethyl 2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 157142880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).