5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol

C12H21F3O2 — CID 134993246

IUPAC5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol
SMILESCC(C)CCC1OC(O)(C(F)(F)F)CCC1C
InChIInChI=1S/C12H21F3O2/c1-8(2)4-5-10-9(3)6-7-11(16,17-10)12(13,14)15/h8-10,16H,4-7H2,1-3H3
InChIKeyQSHQRUQYPWHYOX-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.49
Rot. Bonds3

About 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol

5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol (PubChem CID 134993246) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol.

Molecular Properties

Compound Name5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol
PubChem CID134993246
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol
SMILESCC(C)CCC1OC(O)(C(F)(F)F)CCC1C
InChIInChI=1S/C12H21F3O2/c1-8(2)4-5-10-9(3)6-7-11(16,17-10)12(13,14)15/h8-10,16H,4-7H2,1-3H3
InChIKeyQSHQRUQYPWHYOX-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol?
The IUPAC name of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol (CID 134993246) is 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol.
What is the SMILES notation for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol?
The canonical SMILES for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol is CC(C)CCC1OC(O)(C(F)(F)F)CCC1C.
What is the InChIKey of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol?
The InChIKey is QSHQRUQYPWHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-8(2)4-5-10-9(3)6-7-11(16,17-10)12(13,14)15/h8-10,16H,4-7H2,1-3H3.
What are the key properties of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol?
5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol has a molecular weight of 254.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)oxan-2-ol is sourced from PubChem (CID 134993246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).