3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C24H39F3O6 — CID 58403312

IUPAC3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)OCC(F)(F)F)CC(C)(CC)C(=O)OC)CCCC1
InChIInChI=1S/C24H39F3O6/c1-8-21(5,18(29)31-7)15-22(6,19(30)33-23(9-2)12-10-11-13-23)14-20(3,4)17(28)32-16-24(25,26)27/h8-16H2,1-7H3
InChIKeyFEJMJHJHIPDHPK-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.76
Rot. Bonds11

About 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58403312) has the molecular formula C24H39F3O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58403312
Molecular FormulaC24H39F3O6
Molecular Weight480.56 g/mol
Exact Mass480.27
IUPAC Name3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)OCC(F)(F)F)CC(C)(CC)C(=O)OC)CCCC1
InChIInChI=1S/C24H39F3O6/c1-8-21(5,18(29)31-7)15-22(6,19(30)33-23(9-2)12-10-11-13-23)14-20(3,4)17(28)32-16-24(25,26)27/h8-16H2,1-7H3
InChIKeyFEJMJHJHIPDHPK-UHFFFAOYSA-N
XLogP5.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58403312) is 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(C)(CC(C)(C)C(=O)OCC(F)(F)F)CC(C)(CC)C(=O)OC)CCCC1.
What is the InChIKey of 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is FEJMJHJHIPDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O6/c1-8-21(5,18(29)31-7)15-22(6,19(30)33-23(9-2)12-10-11-13-23)14-20(3,4)17(28)32-16-24(25,26)27/h8-16H2,1-7H3.
What are the key properties of 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58403312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).