3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol

C23H45F3O3 — CID 123773546

IUPAC3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol
SMILESCCC(CC)OCC(C)(COCC(C)(C)CC(C)(C)C(F)(F)F)CC(C)(O)CC
InChIInChI=1S/C23H45F3O3/c1-10-18(11-2)29-17-21(8,14-22(9,27)12-3)16-28-15-19(4,5)13-20(6,7)23(24,25)26/h18,27H,10-17H2,1-9H3
InChIKeyOOKDXMDIZOQAAG-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.77
Rot. Bonds14

About 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol

3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol (PubChem CID 123773546) has the molecular formula C23H45F3O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol.

Molecular Properties

Compound Name3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol
PubChem CID123773546
Molecular FormulaC23H45F3O3
Molecular Weight426.60 g/mol
Exact Mass426.33
IUPAC Name3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol
SMILESCCC(CC)OCC(C)(COCC(C)(C)CC(C)(C)C(F)(F)F)CC(C)(O)CC
InChIInChI=1S/C23H45F3O3/c1-10-18(11-2)29-17-21(8,14-22(9,27)12-3)16-28-15-19(4,5)13-20(6,7)23(24,25)26/h18,27H,10-17H2,1-9H3
InChIKeyOOKDXMDIZOQAAG-UHFFFAOYSA-N
XLogP6.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol?
The IUPAC name of 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol (CID 123773546) is 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol.
What is the SMILES notation for 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol?
The canonical SMILES for 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol is CCC(CC)OCC(C)(COCC(C)(C)CC(C)(C)C(F)(F)F)CC(C)(O)CC.
What is the InChIKey of 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol?
The InChIKey is OOKDXMDIZOQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45F3O3/c1-10-18(11-2)29-17-21(8,14-22(9,27)12-3)16-28-15-19(4,5)13-20(6,7)23(24,25)26/h18,27H,10-17H2,1-9H3.
What are the key properties of 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol?
3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol has a molecular weight of 426.60 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-(pentan-3-yloxymethyl)-6-(5,5,5-trifluoro-2,2,4,4-tetramethylpentoxy)hexan-3-ol is sourced from PubChem (CID 123773546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).