4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C29H46F6O7 — CID 90925649

About 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 90925649) has the molecular formula C29H46F6O7 and a molecular weight of 620.67 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• PubChem CID: 90925649
• Molecular Formula: C29H46F6O7
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.31
• IUPAC Name: 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• SMILES: CCC(C)(CC(CC(C)(C)C(=O)O)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H40O6.C5H6F6O/c1-8-24(7,21(28)30-22(2,3)4)14-17(13-23(5,6)20(26)27)19(25)29-18-12-15-9-10-16(18)11-15;1-2-3(12,4(6,7)8)5(9,10)11/h15-18H,8-14H2,1-7H3,(H,26,27);12H,2H2,1H3
• InChIKey: FFARSMSPFAUAKV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 90925649) is 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CCC(C)(CC(CC(C)(C)C(=O)O)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The InChIKey is FFARSMSPFAUAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6.C5H6F6O/c1-8-24(7,21(28)30-22(2,3)4)14-17(13-23(5,6)20(26)27)19(25)29-18-12-15-9-10-16(18)11-15;1-2-3(12,4(6,7)8)5(9,10)11/h15-18H,8-14H2,1-7H3,(H,26,27);12H,2H2,1H3.

What are the key properties of 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 620.67 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bicyclo[2.2.1]heptanyloxycarbonyl)-2,2,6-trimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 90925649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).