[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate

C16H22F6O4 — CID 129118486

IUPAC[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C16H22F6O4/c1-10(2)11(23)25-9-13(7-5-6-8-13)26-12(3,4)14(24,15(17,18)19)16(20,21)22/h24H,1,5-9H2,2-4H3
InChIKeyZDROUZWSWYFZRU-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.07
Rot. Bonds6

About [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate

[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate (PubChem CID 129118486) has the molecular formula C16H22F6O4 and a molecular weight of 392.34 g/mol. Its IUPAC name is [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate
PubChem CID129118486
Molecular FormulaC16H22F6O4
Molecular Weight392.34 g/mol
Exact Mass392.14
IUPAC Name[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C16H22F6O4/c1-10(2)11(23)25-9-13(7-5-6-8-13)26-12(3,4)14(24,15(17,18)19)16(20,21)22/h24H,1,5-9H2,2-4H3
InChIKeyZDROUZWSWYFZRU-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.07
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 [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate (CID 129118486) is [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate?
The InChIKey is ZDROUZWSWYFZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4/c1-10(2)11(23)25-9-13(7-5-6-8-13)26-12(3,4)14(24,15(17,18)19)16(20,21)22/h24H,1,5-9H2,2-4H3.
What are the key properties of [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate?
[1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate has a molecular weight of 392.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 129118486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).