[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C16H26F6O3 — CID 58823664

IUPAC[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)(COC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)C(C)OO
InChIInChI=1S/C16H26F6O3/c1-4-13(3,11(2)25-23)10-24-14(15(17,18)19,16(20,21)22)12-8-6-5-7-9-12/h11-12,23H,4-10H2,1-3H3
InChIKeyCLJFEGUCRLHRJN-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.74
Rot. Bonds7

About [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 58823664) has the molecular formula C16H26F6O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
PubChem CID58823664
Molecular FormulaC16H26F6O3
Molecular Weight380.37 g/mol
Exact Mass380.18
IUPAC Name[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)(COC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)C(C)OO
InChIInChI=1S/C16H26F6O3/c1-4-13(3,11(2)25-23)10-24-14(15(17,18)19,16(20,21)22)12-8-6-5-7-9-12/h11-12,23H,4-10H2,1-3H3
InChIKeyCLJFEGUCRLHRJN-UHFFFAOYSA-N
XLogP5.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The IUPAC name of [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 58823664) is [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.
What is the SMILES notation for [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The canonical SMILES for [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is CCC(C)(COC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)C(C)OO.
What is the InChIKey of [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The InChIKey is CLJFEGUCRLHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O3/c1-4-13(3,11(2)25-23)10-24-14(15(17,18)19,16(20,21)22)12-8-6-5-7-9-12/h11-12,23H,4-10H2,1-3H3.
What are the key properties of [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
[2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 380.37 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 58823664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).