[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C20H27F9O5 — CID 58388561

IUPAC[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C1CC(OC(C)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H27F9O5/c1-6-32-11(3)33-14-8-12(16(4,5)31)7-13(9-14)17(19(24,25)26,20(27,28)29)34-15(30)10(2)18(21,22)23/h11-14,31H,2,6-9H2,1,3-5H3
InChIKeyUDHAOAKOOVHBAW-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.47
Rot. Bonds8

About [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58388561) has the molecular formula C20H27F9O5 and a molecular weight of 518.41 g/mol. Its IUPAC name is [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58388561
Molecular FormulaC20H27F9O5
Molecular Weight518.41 g/mol
Exact Mass518.17
IUPAC Name[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C1CC(OC(C)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H27F9O5/c1-6-32-11(3)33-14-8-12(16(4,5)31)7-13(9-14)17(19(24,25)26,20(27,28)29)34-15(30)10(2)18(21,22)23/h11-14,31H,2,6-9H2,1,3-5H3
InChIKeyUDHAOAKOOVHBAW-UHFFFAOYSA-N
XLogP5.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [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) is [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C1CC(OC(C)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is UDHAOAKOOVHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O5/c1-6-32-11(3)33-14-8-12(16(4,5)31)7-13(9-14)17(19(24,25)26,20(27,28)29)34-15(30)10(2)18(21,22)23/h11-14,31H,2,6-9H2,1,3-5H3.
What are the key properties of [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 518.41 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-ethoxyethoxy)-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58388561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).