1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane

C20H33F9O2 — CID 87199384

IUPAC1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane
SMILESCC(C)OCCC(C)(C)OCCC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F9O2/c1-13(2)30-11-10-15(5,6)31-12-9-14(3,4)17(21,22)18(23,24)16(7,8)19(25,26)20(27,28)29/h13H,9-12H2,1-8H3
InChIKeyAEAMAKXNLPTMMN-UHFFFAOYSA-N
MW476.46 g/mol
LogP7.51
Rot. Bonds12

About 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane

1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane (PubChem CID 87199384) has the molecular formula C20H33F9O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane.

Molecular Properties

Compound Name1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane
PubChem CID87199384
Molecular FormulaC20H33F9O2
Molecular Weight476.46 g/mol
Exact Mass476.23
IUPAC Name1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane
SMILESCC(C)OCCC(C)(C)OCCC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F9O2/c1-13(2)30-11-10-15(5,6)31-12-9-14(3,4)17(21,22)18(23,24)16(7,8)19(25,26)20(27,28)29/h13H,9-12H2,1-8H3
InChIKeyAEAMAKXNLPTMMN-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4,4-Bis(1,1,2,2-tetrafluoroethoxymethyl)hexyl]-3-(1,1,2,2-tetrafluoroethoxymethyl)oxetane
CID 20730828
7,7-Difluoro-2,2,8,8-tetramethyl-1-propan-2-yloxynonane
CID 58275561
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275562
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclopentane
CID 58275568
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclopropane
CID 58275569
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275571
8-Ethyl-3,3-difluoro-2,2-dimethyl-8-(propan-2-yloxymethyl)decane
CID 58275576
8,8-Difluoro-2,2,9-trimethyl-1-propan-2-yloxydecane
CID 58275583
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
CID 58275591
1-(4,4-Difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275621
[2-(2-Ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58823664
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-propan-2-yl-10-(6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-propan-2-ylundecan-2-yl)oxyundecane
CID 87932262

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane?
The IUPAC name of 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane (CID 87199384) is 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane.
What is the SMILES notation for 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane?
The canonical SMILES for 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane is CC(C)OCCC(C)(C)OCCC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane?
The InChIKey is AEAMAKXNLPTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F9O2/c1-13(2)30-11-10-15(5,6)31-12-9-14(3,4)17(21,22)18(23,24)16(7,8)19(25,26)20(27,28)29/h13H,9-12H2,1-8H3.
What are the key properties of 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane?
1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane has a molecular weight of 476.46 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,5,5-nonafluoro-3,3,6,6-tetramethyl-8-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyoctane is sourced from PubChem (CID 87199384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).