3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one

C13H23F3O2 — CID 170368055

IUPAC3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one
SMILESCCC(C)(C)CCOC(C)(CC)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-6-11(3,4)8-9-18-12(5,7-2)10(17)13(14,15)16/h6-9H2,1-5H3
InChIKeyDOILKHJMSFHJBX-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.13
Rot. Bonds7

About 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one

3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one (PubChem CID 170368055) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one
PubChem CID170368055
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one
SMILESCCC(C)(C)CCOC(C)(CC)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-6-11(3,4)8-9-18-12(5,7-2)10(17)13(14,15)16/h6-9H2,1-5H3
InChIKeyDOILKHJMSFHJBX-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one?
The IUPAC name of 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one (CID 170368055) is 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one.
What is the SMILES notation for 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one?
The canonical SMILES for 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one is CCC(C)(C)CCOC(C)(CC)C(=O)C(F)(F)F.
What is the InChIKey of 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one?
The InChIKey is DOILKHJMSFHJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-6-11(3,4)8-9-18-12(5,7-2)10(17)13(14,15)16/h6-9H2,1-5H3.
What are the key properties of 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one?
3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one has a molecular weight of 268.32 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpentoxy)-1,1,1-trifluoro-3-methylpentan-2-one is sourced from PubChem (CID 170368055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).