[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C23H30F12O5 — CID 21053307

About [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053307) has the molecular formula C23H30F12O5 and a molecular weight of 614.46 g/mol. Its IUPAC name is [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

• Compound Name: [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• PubChem CID: 21053307
• Molecular Formula: C23H30F12O5
• Molecular Weight: 614.46 g/mol
• Exact Mass: 614.19
• IUPAC Name: [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• SMILES: CCC(C)C1CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C23H30F12O5/c1-7-11(2)13-8-14(18(20(24,25)26,21(27,28)29)38-12(3)36)10-15(9-13)19(22(30,31)32,23(33,34)35)40-16(37)39-17(4,5)6/h11,13-15H,7-10H2,1-6H3
• InChIKey: ICZXVEOOGQPQQL-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The IUPAC name of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053307) is [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

What is the SMILES notation for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The canonical SMILES for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC(C)C1CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The InChIKey is ICZXVEOOGQPQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F12O5/c1-7-11(2)13-8-14(18(20(24,25)26,21(27,28)29)38-12(3)36)10-15(9-13)19(22(30,31)32,23(33,34)35)40-16(37)39-17(4,5)6/h11,13-15H,7-10H2,1-6H3.

What are the key properties of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 614.46 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).