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

C20H28F12O4 — CID 58781678

About 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

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 (PubChem CID 58781678) has the molecular formula C20H28F12O4 and a molecular weight of 560.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58781678
• Molecular Formula: C20H28F12O4
• Molecular Weight: 560.42 g/mol
• Exact Mass: 560.18
• IUPAC Name: 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
• SMILES: CCC(C)OCCOC(C1CCC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H28F12O4/c1-4-12(2)34-9-10-35-15(17(21,22)23,18(24,25)26)13-5-7-14(8-6-13)16(19(27,28)29,20(30,31)32)36-11-33-3/h12-14H,4-11H2,1-3H3
• InChIKey: ZSFLLNCJQMOAKP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)OCCOC(C1CCC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is ZSFLLNCJQMOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F12O4/c1-4-12(2)34-9-10-35-15(17(21,22)23,18(24,25)26)13-5-7-14(8-6-13)16(19(27,28)29,20(30,31)32)36-11-33-3/h12-14H,4-11H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 560.42 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58781678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).