[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate

C18H22F12O4 — CID 21063596

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate (PubChem CID 21063596) has the molecular formula C18H22F12O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate.

Molecular Properties

• Compound Name: [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
• PubChem CID: 21063596
• Molecular Formula: C18H22F12O4
• Molecular Weight: 530.35 g/mol
• Exact Mass: 530.13
• IUPAC Name: [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
• SMILES: CCCC(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H22F12O4/c1-3-5-12(31)34-14(17(25,26)27,18(28,29)30)11-7-4-6-10(8-11)13(15(19,20)21,16(22,23)24)33-9-32-2/h10-11H,3-9H2,1-2H3
• InChIKey: QXRLYBLPCVBLNA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate?

The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate (CID 21063596) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate.

What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate?

The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate is CCCC(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate?

The InChIKey is QXRLYBLPCVBLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4/c1-3-5-12(31)34-14(17(25,26)27,18(28,29)30)11-7-4-6-10(8-11)13(15(19,20)21,16(22,23)24)33-9-32-2/h10-11H,3-9H2,1-2H3.

What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate?

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate has a molecular weight of 530.35 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate is sourced from PubChem (CID 21063596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).