[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate

C19H28F6O4 — CID 129118475

IUPAC[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(CC)(CC)OCC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C19H28F6O4/c1-5-16(6-2,28-11-17(27,18(20,21)22)19(23,24)25)13-8-7-9-14(10-13)29-15(26)12(3)4/h13-14,27H,3,5-11H2,1-2,4H3
InChIKeyRMMVNZHUHBRFPV-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.10
Rot. Bonds8

About [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate

[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 129118475) has the molecular formula C19H28F6O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID129118475
Molecular FormulaC19H28F6O4
Molecular Weight434.42 g/mol
Exact Mass434.19
IUPAC Name[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(CC)(CC)OCC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C19H28F6O4/c1-5-16(6-2,28-11-17(27,18(20,21)22)19(23,24)25)13-8-7-9-14(10-13)29-15(26)12(3)4/h13-14,27H,3,5-11H2,1-2,4H3
InChIKeyRMMVNZHUHBRFPV-UHFFFAOYSA-N
XLogP5.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate (CID 129118475) is [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C(CC)(CC)OCC(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is RMMVNZHUHBRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O4/c1-5-16(6-2,28-11-17(27,18(20,21)22)19(23,24)25)13-8-7-9-14(10-13)29-15(26)12(3)4/h13-14,27H,3,5-11H2,1-2,4H3.
What are the key properties of [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate?
[3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 434.42 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pentan-3-yl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).