4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol

C18H35F3O2 — CID 91478154

IUPAC4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol
SMILESCC(C)CC(C)(C(C)OC(C)CC(C)(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C18H35F3O2/c1-12(2)10-16(8,15(5,6)7)14(4)23-13(3)11-17(9,22)18(19,20)21/h12-14,22H,10-11H2,1-9H3
InChIKeyGLQWECAOBDXTSN-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.58
Rot. Bonds7

About 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol

4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol (PubChem CID 91478154) has the molecular formula C18H35F3O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol.

Molecular Properties

Compound Name4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol
PubChem CID91478154
Molecular FormulaC18H35F3O2
Molecular Weight340.47 g/mol
Exact Mass340.26
IUPAC Name4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol
SMILESCC(C)CC(C)(C(C)OC(C)CC(C)(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C18H35F3O2/c1-12(2)10-16(8,15(5,6)7)14(4)23-13(3)11-17(9,22)18(19,20)21/h12-14,22H,10-11H2,1-9H3
InChIKeyGLQWECAOBDXTSN-UHFFFAOYSA-N
XLogP5.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol?
The IUPAC name of 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol (CID 91478154) is 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol.
What is the SMILES notation for 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol?
The canonical SMILES for 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol is CC(C)CC(C)(C(C)OC(C)CC(C)(O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol?
The InChIKey is GLQWECAOBDXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3O2/c1-12(2)10-16(8,15(5,6)7)14(4)23-13(3)11-17(9,22)18(19,20)21/h12-14,22H,10-11H2,1-9H3.
What are the key properties of 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol?
4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-3,5-dimethylhexan-2-yl)oxy-1,1,1-trifluoro-2-methylpentan-2-ol is sourced from PubChem (CID 91478154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).