[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C18H24F6O4 — CID 129118764

IUPAC[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O4/c1-9(2)13(25)27-12-7-11-6-10(12)8-15(11,5)28-14(3,4)16(26,17(19,20)21)18(22,23)24/h10-12,26H,1,6-8H2,2-5H3
InChIKeyVEDOTZUNCLHUGV-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.31
Rot. Bonds5

About [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 129118764) has the molecular formula C18H24F6O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID129118764
Molecular FormulaC18H24F6O4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O4/c1-9(2)13(25)27-12-7-11-6-10(12)8-15(11,5)28-14(3,4)16(26,17(19,20)21)18(22,23)24/h10-12,26H,1,6-8H2,2-5H3
InChIKeyVEDOTZUNCLHUGV-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 129118764) is [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is VEDOTZUNCLHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O4/c1-9(2)13(25)27-12-7-11-6-10(12)8-15(11,5)28-14(3,4)16(26,17(19,20)21)18(22,23)24/h10-12,26H,1,6-8H2,2-5H3.
What are the key properties of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 418.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).