ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

C27H50F6O4 — CID 91404877

About ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (PubChem CID 91404877) has the molecular formula C27H50F6O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.

Molecular Properties

• Compound Name: ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
• PubChem CID: 91404877
• Molecular Formula: C27H50F6O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.36
• IUPAC Name: ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
• SMILES: CC.CC.CCC(O)COC1CCC(C(C2CCC(OCC(O)CC)CC2)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C23H38F6O4.2C2H6/c1-3-17(30)13-32-19-9-5-15(6-10-19)21(22(24,25)26,23(27,28)29)16-7-11-20(12-8-16)33-14-18(31)4-2;2*1-2/h15-20,30-31H,3-14H2,1-2H3;2*1-2H3
• InChIKey: YHGBIWBCMUWJOQ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The IUPAC name of ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (CID 91404877) is ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.

What is the SMILES notation for ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The canonical SMILES for ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is CC.CC.CCC(O)COC1CCC(C(C2CCC(OCC(O)CC)CC2)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The InChIKey is YHGBIWBCMUWJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F6O4.2C2H6/c1-3-17(30)13-32-19-9-5-15(6-10-19)21(22(24,25)26,23(27,28)29)16-7-11-20(12-8-16)33-14-18(31)4-2;2*1-2/h15-20,30-31H,3-14H2,1-2H3;2*1-2H3.

What are the key properties of ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol has a molecular weight of 552.68 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is sourced from PubChem (CID 91404877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).