6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid

C23H37F3O6 — CID 122693519

IUPAC6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F)C(=O)OC1CCCCC1
InChIInChI=1S/C23H37F3O6/c1-7-21(5,18(29)32-16-11-9-8-10-12-16)14-22(6,13-20(3,4)17(27)28)19(30)31-15(2)23(24,25)26/h15-16H,7-14H2,1-6H3,(H,27,28)
InChIKeyDHIGPJKWHAPSSB-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.67
Rot. Bonds10

About 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid

6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid (PubChem CID 122693519) has the molecular formula C23H37F3O6 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
PubChem CID122693519
Molecular FormulaC23H37F3O6
Molecular Weight466.54 g/mol
Exact Mass466.25
IUPAC Name6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F)C(=O)OC1CCCCC1
InChIInChI=1S/C23H37F3O6/c1-7-21(5,18(29)32-16-11-9-8-10-12-16)14-22(6,13-20(3,4)17(27)28)19(30)31-15(2)23(24,25)26/h15-16H,7-14H2,1-6H3,(H,27,28)
InChIKeyDHIGPJKWHAPSSB-UHFFFAOYSA-N
XLogP5.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The IUPAC name of 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid (CID 122693519) is 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid.
What is the SMILES notation for 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The canonical SMILES for 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)C(F)(F)F)C(=O)OC1CCCCC1.
What is the InChIKey of 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
The InChIKey is DHIGPJKWHAPSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O6/c1-7-21(5,18(29)32-16-11-9-8-10-12-16)14-22(6,13-20(3,4)17(27)28)19(30)31-15(2)23(24,25)26/h15-16H,7-14H2,1-6H3,(H,27,28).
What are the key properties of 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid?
6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid is sourced from PubChem (CID 122693519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).