1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C35H60F6O8 — CID 58091967

IUPAC1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C35H60F6O8/c1-15-31(12,27(44)47-22(4)17-32(13,45)34(36,37)38)19-23(25(42)49-30(10,11)28(5,6)7)18-29(8,9)26(43)48-24(16-21(2)3)20-33(14,46)35(39,40)41/h21-24,45-46H,15-20H2,1-14H3
InChIKeyUSYJMRCASLZLEL-UHFFFAOYSA-N
MW722.85 g/mol
LogP8.49
Rot. Bonds17

About 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 58091967) has the molecular formula C35H60F6O8 and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID58091967
Molecular FormulaC35H60F6O8
Molecular Weight722.85 g/mol
Exact Mass722.42
IUPAC Name1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C35H60F6O8/c1-15-31(12,27(44)47-22(4)17-32(13,45)34(36,37)38)19-23(25(42)49-30(10,11)28(5,6)7)18-29(8,9)26(43)48-24(16-21(2)3)20-33(14,46)35(39,40)41/h21-24,45-46H,15-20H2,1-14H3
InChIKeyUSYJMRCASLZLEL-UHFFFAOYSA-N
XLogP8.49
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 58091967) is 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)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 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is USYJMRCASLZLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60F6O8/c1-15-31(12,27(44)47-22(4)17-32(13,45)34(36,37)38)19-23(25(42)49-30(10,11)28(5,6)7)18-29(8,9)26(43)48-24(16-21(2)3)20-33(14,46)35(39,40)41/h21-24,45-46H,15-20H2,1-14H3.
What are the key properties of 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 722.85 g/mol, XLogP of 8.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58091967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).