[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate

C13H18F6O4 — CID 88904715

IUPAC[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(5-11(2,3)4)9(21)22-6-8(20)23-10(12(14,15)16)13(17,18)19/h7,10H,5-6H2,1-4H3
InChIKeyFNAMQROKQOEDHA-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.64
Rot. Bonds5

About [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate

[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate (PubChem CID 88904715) has the molecular formula C13H18F6O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate
PubChem CID88904715
Molecular FormulaC13H18F6O4
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(5-11(2,3)4)9(21)22-6-8(20)23-10(12(14,15)16)13(17,18)19/h7,10H,5-6H2,1-4H3
InChIKeyFNAMQROKQOEDHA-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate (CID 88904715) is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate is CC(CC(C)(C)C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate?
The InChIKey is FNAMQROKQOEDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O4/c1-7(5-11(2,3)4)9(21)22-6-8(20)23-10(12(14,15)16)13(17,18)19/h7,10H,5-6H2,1-4H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate?
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate has a molecular weight of 352.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,4,4-trimethylpentanoate is sourced from PubChem (CID 88904715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).