2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid

C27H42F6O5 — CID 90861152

About 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 90861152) has the molecular formula C27H42F6O5 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 90861152
• Molecular Formula: C27H42F6O5
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid
• SMILES: CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC1(OC(=O)C(C)C(C)C(=O)O)CCCCC1
• InChI: InChI=1S/C14H24O4.C13H18F6O/c1-4-14(8-6-5-7-9-14)18-13(17)11(3)10(2)12(15)16;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h10-11H,4-9H2,1-3H3,(H,15,16);6-10,20H,3-5H2,1-2H3
• InChIKey: HPZMBQKEWROLOZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid (CID 90861152) is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC1(OC(=O)C(C)C(C)C(=O)O)CCCCC1.

What is the InChIKey of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid?

The InChIKey is HPZMBQKEWROLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4.C13H18F6O/c1-4-14(8-6-5-7-9-14)18-13(17)11(3)10(2)12(15)16;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h10-11H,4-9H2,1-3H3,(H,15,16);6-10,20H,3-5H2,1-2H3.

What are the key properties of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid?

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 560.62 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 90861152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).