[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C19H16F18O5 — CID 171059780

IUPAC[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F18O5/c1-5(2)10(38)42-9-7(12(40,16(26,27)28)17(29,30)31)3-6(11(39,14(20,21)22)15(23,24)25)4-8(9)13(41,18(32,33)34)19(35,36)37/h6-9,39-41H,1,3-4H2,2H3
InChIKeyHMGSGKYVQSWLGK-UHFFFAOYSA-N
MW666.30 g/mol
LogP5.68
Rot. Bonds5

About [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 171059780) has the molecular formula C19H16F18O5 and a molecular weight of 666.30 g/mol. Its IUPAC name is [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID171059780
Molecular FormulaC19H16F18O5
Molecular Weight666.30 g/mol
Exact Mass666.07
IUPAC Name[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F18O5/c1-5(2)10(38)42-9-7(12(40,16(26,27)28)17(29,30)31)3-6(11(39,14(20,21)22)15(23,24)25)4-8(9)13(41,18(32,33)34)19(35,36)37/h6-9,39-41H,1,3-4H2,2H3
InChIKeyHMGSGKYVQSWLGK-UHFFFAOYSA-N
XLogP5.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.30
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 171059780) is [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is HMGSGKYVQSWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F18O5/c1-5(2)10(38)42-9-7(12(40,16(26,27)28)17(29,30)31)3-6(11(39,14(20,21)22)15(23,24)25)4-8(9)13(41,18(32,33)34)19(35,36)37/h6-9,39-41H,1,3-4H2,2H3.
What are the key properties of [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 666.30 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 171059780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).