3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol

C14H27F3O3 — CID 144860125

IUPAC3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol
SMILESCCC(C)(O)CC(C)(COCC(F)(F)F)COC(C)C
InChIInChI=1S/C14H27F3O3/c1-6-13(5,18)7-12(4,9-20-11(2)3)8-19-10-14(15,16)17/h11,18H,6-10H2,1-5H3
InChIKeyNYKXQUFDCIYRHV-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.55
Rot. Bonds9

About 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol

3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol (PubChem CID 144860125) has the molecular formula C14H27F3O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol.

Molecular Properties

Compound Name3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol
PubChem CID144860125
Molecular FormulaC14H27F3O3
Molecular Weight300.36 g/mol
Exact Mass300.19
IUPAC Name3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol
SMILESCCC(C)(O)CC(C)(COCC(F)(F)F)COC(C)C
InChIInChI=1S/C14H27F3O3/c1-6-13(5,18)7-12(4,9-20-11(2)3)8-19-10-14(15,16)17/h11,18H,6-10H2,1-5H3
InChIKeyNYKXQUFDCIYRHV-UHFFFAOYSA-N
XLogP3.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.55
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-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The IUPAC name of 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol (CID 144860125) is 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol.
What is the SMILES notation for 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The canonical SMILES for 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol is CCC(C)(O)CC(C)(COCC(F)(F)F)COC(C)C.
What is the InChIKey of 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The InChIKey is NYKXQUFDCIYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O3/c1-6-13(5,18)7-12(4,9-20-11(2)3)8-19-10-14(15,16)17/h11,18H,6-10H2,1-5H3.
What are the key properties of 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol has a molecular weight of 300.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-(propan-2-yloxymethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-ol is sourced from PubChem (CID 144860125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).