3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol

C18H28F6O2 — CID 167118904

IUPAC3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
SMILESC=C(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C18H28F6O2/c1-11(15(9-12(2,3)4)10-13(15,5)6)26-14(7,8)16(25,17(19,20)21)18(22,23)24/h25H,1,9-10H2,2-8H3
InChIKeyJGYVXHCLQXIZLC-UHFFFAOYSA-N
MW390.41 g/mol
LogP6.00
Rot. Bonds5

About 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol

3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol (PubChem CID 167118904) has the molecular formula C18H28F6O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
PubChem CID167118904
Molecular FormulaC18H28F6O2
Molecular Weight390.41 g/mol
Exact Mass390.20
IUPAC Name3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
SMILESC=C(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C18H28F6O2/c1-11(15(9-12(2,3)4)10-13(15,5)6)26-14(7,8)16(25,17(19,20)21)18(22,23)24/h25H,1,9-10H2,2-8H3
InChIKeyJGYVXHCLQXIZLC-UHFFFAOYSA-N
XLogP6.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol (CID 167118904) is 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol is C=C(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C1(CC(C)(C)C)CC1(C)C.
What is the InChIKey of 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The InChIKey is JGYVXHCLQXIZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O2/c1-11(15(9-12(2,3)4)10-13(15,5)6)26-14(7,8)16(25,17(19,20)21)18(22,23)24/h25H,1,9-10H2,2-8H3.
What are the key properties of 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol has a molecular weight of 390.41 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 167118904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).