2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid

C14H23F3O4 — CID 58030966

IUPAC2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(C)F)C(=O)O
InChIInChI=1S/C14H23F3O4/c1-6-13(5,10(18)19)7-12(3,4)11(20)21-8-14(16,17)9(2)15/h9H,6-8H2,1-5H3,(H,18,19)
InChIKeyOSNDRHRSTQWJOM-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.44
Rot. Bonds8

About 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid

2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid (PubChem CID 58030966) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
PubChem CID58030966
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(C)F)C(=O)O
InChIInChI=1S/C14H23F3O4/c1-6-13(5,10(18)19)7-12(3,4)11(20)21-8-14(16,17)9(2)15/h9H,6-8H2,1-5H3,(H,18,19)
InChIKeyOSNDRHRSTQWJOM-UHFFFAOYSA-N
XLogP3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid (CID 58030966) is 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid is CCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(C)F)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid?
The InChIKey is OSNDRHRSTQWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-6-13(5,10(18)19)7-12(3,4)11(20)21-8-14(16,17)9(2)15/h9H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid?
2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid has a molecular weight of 312.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid is sourced from PubChem (CID 58030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).