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

C29H49F3O7 — CID 123637683

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-methylbutan-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-methylbutan-2-ol (PubChem CID 123637683) has the molecular formula C29H49F3O7 and a molecular weight of 566.70 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-methylbutan-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-methylbutan-2-ol
• PubChem CID: 123637683
• Molecular Formula: C29H49F3O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.34
• 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-methylbutan-2-ol
• SMILES: CCC(C)(CC(CC(C)(C)C(=O)O)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(C)(O)C(F)(F)F
• InChI: InChI=1S/C24H40O6.C5H9F3O/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;1-3-4(2,9)5(6,7)8/h15-18H,8-14H2,1-7H3,(H,26,27);9H,3H2,1-2H3
• InChIKey: JVFMMRILGYWDEL-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	6.69
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-methylbutan-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-methylbutan-2-ol (CID 123637683) 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-methylbutan-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-methylbutan-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-methylbutan-2-ol is CCC(C)(CC(CC(C)(C)C(=O)O)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(C)(O)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-methylbutan-2-ol?

The InChIKey is JVFMMRILGYWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6.C5H9F3O/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;1-3-4(2,9)5(6,7)8/h15-18H,8-14H2,1-7H3,(H,26,27);9H,3H2,1-2H3.

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-methylbutan-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-methylbutan-2-ol has a molecular weight of 566.70 g/mol, XLogP of 6.69, 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-methylbutan-2-ol is sourced from PubChem (CID 123637683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).