4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol

C12H11F15O2 — CID 175979974

IUPAC4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol
SMILESCC(C)(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O2/c1-5(2,28)3-4-29-6(7(13,14)10(19,20)21,8(15,16)11(22,23)24)9(17,18)12(25,26)27/h28H,3-4H2,1-2H3
InChIKeyOHUWAGLEIIWUMJ-UHFFFAOYSA-N
MW472.19 g/mol
LogP5.50
Rot. Bonds7

About 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol

4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol (PubChem CID 175979974) has the molecular formula C12H11F15O2 and a molecular weight of 472.19 g/mol. Its IUPAC name is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol
PubChem CID175979974
Molecular FormulaC12H11F15O2
Molecular Weight472.19 g/mol
Exact Mass472.05
IUPAC Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol
SMILESCC(C)(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O2/c1-5(2,28)3-4-29-6(7(13,14)10(19,20)21,8(15,16)11(22,23)24)9(17,18)12(25,26)27/h28H,3-4H2,1-2H3
InChIKeyOHUWAGLEIIWUMJ-UHFFFAOYSA-N
XLogP5.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.19
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol (CID 175979974) is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol is CC(C)(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol?
The InChIKey is OHUWAGLEIIWUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F15O2/c1-5(2,28)3-4-29-6(7(13,14)10(19,20)21,8(15,16)11(22,23)24)9(17,18)12(25,26)27/h28H,3-4H2,1-2H3.
What are the key properties of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol?
4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol has a molecular weight of 472.19 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 175979974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).