4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol

C18H35F3O2 — CID 123700835

IUPAC4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol
SMILESCCC(C)(C)CC(C(O)OC(C)(C)C)(C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C18H35F3O2/c1-10-15(6,7)12-17(18(19,20)21,16(8,9)11-2)13(22)23-14(3,4)5/h13,22H,10-12H2,1-9H3
InChIKeyMWJFLJKODMNAIA-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.93
Rot. Bonds7

About 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol

4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol (PubChem CID 123700835) has the molecular formula C18H35F3O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol
PubChem CID123700835
Molecular FormulaC18H35F3O2
Molecular Weight340.47 g/mol
Exact Mass340.26
IUPAC Name4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol
SMILESCCC(C)(C)CC(C(O)OC(C)(C)C)(C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C18H35F3O2/c1-10-15(6,7)12-17(18(19,20)21,16(8,9)11-2)13(22)23-14(3,4)5/h13,22H,10-12H2,1-9H3
InChIKeyMWJFLJKODMNAIA-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol?
The IUPAC name of 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol (CID 123700835) is 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol?
The canonical SMILES for 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol is CCC(C)(C)CC(C(O)OC(C)(C)C)(C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol?
The InChIKey is MWJFLJKODMNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3O2/c1-10-15(6,7)12-17(18(19,20)21,16(8,9)11-2)13(22)23-14(3,4)5/h13,22H,10-12H2,1-9H3.
What are the key properties of 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol?
4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol has a molecular weight of 340.47 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-methylbutan-2-yl)-1-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 123700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).