1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane

C13H20F6O4 — CID 89000378

IUPAC1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane
SMILESCCOC(C)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCCC1
InChIInChI=1S/C13H20F6O4/c1-3-21-9(2)22-11(12(14,15)16,13(17,18)19)10(23-20)7-5-4-6-8-10/h9,20H,3-8H2,1-2H3
InChIKeyKGUYRWOTFZLGRN-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.44
Rot. Bonds6

About 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane

1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane (PubChem CID 89000378) has the molecular formula C13H20F6O4 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane.

Molecular Properties

Compound Name1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane
PubChem CID89000378
Molecular FormulaC13H20F6O4
Molecular Weight354.29 g/mol
Exact Mass354.13
IUPAC Name1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane
SMILESCCOC(C)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCCC1
InChIInChI=1S/C13H20F6O4/c1-3-21-9(2)22-11(12(14,15)16,13(17,18)19)10(23-20)7-5-4-6-8-10/h9,20H,3-8H2,1-2H3
InChIKeyKGUYRWOTFZLGRN-UHFFFAOYSA-N
XLogP4.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-(propoxymethyl)propan-2-yl]oxymethoxymethylcyclohexane
CID 20743920
1-[2-(2-Butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 58781678
1-[2-(1-Ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclopentane
CID 89000352
[1-[1,1,1,3,3,3-Hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropoxy]cyclohexane
CID 89000379
1-[2-(2-Ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 89363110

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane?
The IUPAC name of 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane (CID 89000378) is 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane.
What is the SMILES notation for 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane?
The canonical SMILES for 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane is CCOC(C)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCCC1.
What is the InChIKey of 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane?
The InChIKey is KGUYRWOTFZLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4/c1-3-21-9(2)22-11(12(14,15)16,13(17,18)19)10(23-20)7-5-4-6-8-10/h9,20H,3-8H2,1-2H3.
What are the key properties of 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane?
1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane has a molecular weight of 354.29 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-hydroperoxycyclohexane is sourced from PubChem (CID 89000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).