2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid

C25H43F3O7 — CID 58091969

IUPAC2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C25H43F3O7/c1-11-23(9,20(32)34-16(3)13-24(10,33)25(26,27)28)14-17(12-15(2)18(29)30)19(31)35-22(7,8)21(4,5)6/h15-17,33H,11-14H2,1-10H3,(H,29,30)
InChIKeyKXQCCHPZMDBZOH-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.52
Rot. Bonds12

About 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid

2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid (PubChem CID 58091969) has the molecular formula C25H43F3O7 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid
PubChem CID58091969
Molecular FormulaC25H43F3O7
Molecular Weight512.61 g/mol
Exact Mass512.30
IUPAC Name2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C25H43F3O7/c1-11-23(9,20(32)34-16(3)13-24(10,33)25(26,27)28)14-17(12-15(2)18(29)30)19(31)35-22(7,8)21(4,5)6/h15-17,33H,11-14H2,1-10H3,(H,29,30)
InChIKeyKXQCCHPZMDBZOH-UHFFFAOYSA-N
XLogP5.52
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid?
The IUPAC name of 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid (CID 58091969) is 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid.
What is the SMILES notation for 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid?
The canonical SMILES for 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid is CCC(C)(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid?
The InChIKey is KXQCCHPZMDBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F3O7/c1-11-23(9,20(32)34-16(3)13-24(10,33)25(26,27)28)14-17(12-15(2)18(29)30)19(31)35-22(7,8)21(4,5)6/h15-17,33H,11-14H2,1-10H3,(H,29,30).
What are the key properties of 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid?
2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid is sourced from PubChem (CID 58091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).