[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

C20H27F9O6 — CID 58388556

IUPAC[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
SMILESC=C(C(=O)OC1CC(C(C)(C)OCOC)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C20H27F9O6/c1-11(18(21,22)23)15(30)35-14-7-12(16(2,3)33-9-31-4)6-13(8-14)17(19(24,25)26,20(27,28)29)34-10-32-5/h12-14H,1,6-10H2,2-5H3
InChIKeyQEJGYDLACKAFBT-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.32
Rot. Bonds10

About [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

[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 (PubChem CID 58388556) has the molecular formula C20H27F9O6 and a molecular weight of 534.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58388556
Molecular FormulaC20H27F9O6
Molecular Weight534.41 g/mol
Exact Mass534.17
IUPAC Name[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
SMILESC=C(C(=O)OC1CC(C(C)(C)OCOC)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C20H27F9O6/c1-11(18(21,22)23)15(30)35-14-7-12(16(2,3)33-9-31-4)6-13(8-14)17(19(24,25)26,20(27,28)29)34-10-32-5/h12-14H,1,6-10H2,2-5H3
InChIKeyQEJGYDLACKAFBT-UHFFFAOYSA-N
XLogP5.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid
CID 90967300
[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
[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 90167721
[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 58388561
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-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
CID 89187951
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 118222030
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
CID 58436068
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
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
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C(=O)OC1CC(C(C)(C)OCOC)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is QEJGYDLACKAFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O6/c1-11(18(21,22)23)15(30)35-14-7-12(16(2,3)33-9-31-4)6-13(8-14)17(19(24,25)26,20(27,28)29)34-10-32-5/h12-14H,1,6-10H2,2-5H3.
What are the key properties of [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?
[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 has a molecular weight of 534.41 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58388556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).