3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C29H46F6O7 — CID 58403297

IUPAC3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 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(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C29H46F6O7/c1-9-24(6,21(37)41-19(3)15-26(8,39)29(33,34)35)17-25(7,22(38)42-27(10-2)13-11-12-14-27)16-23(4,5)20(36)40-18-28(30,31)32/h19,39H,9-18H2,1-8H3
InChIKeyXYPLMJBSZFGSJT-UHFFFAOYSA-N
MW620.67 g/mol
LogP7.22
Rot. Bonds14

About 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58403297) has the molecular formula C29H46F6O7 and a molecular weight of 620.67 g/mol. Its IUPAC name is 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58403297
Molecular FormulaC29H46F6O7
Molecular Weight620.67 g/mol
Exact Mass620.31
IUPAC Name3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 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(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C29H46F6O7/c1-9-24(6,21(37)41-19(3)15-26(8,39)29(33,34)35)17-25(7,22(38)42-27(10-2)13-11-12-14-27)16-23(4,5)20(36)40-18-28(30,31)32/h19,39H,9-18H2,1-8H3
InChIKeyXYPLMJBSZFGSJT-UHFFFAOYSA-N
XLogP7.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57684169
5-O-(1-ethylcyclopentyl) 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4-dimethylpentanedioate
CID 57684173
[1-[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate
CID 58004958
4-(1-Ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
CID 58091965
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
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
1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58403302
3-O-(1-ethylcyclopentyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403307
3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403312
1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58472060
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
CID 58472061
1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 5-O-(1-ethylcyclopentyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 58472064

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58403297) is 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 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(C)CC(C)(O)C(F)(F)F)CCCC1.
What is the InChIKey of 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is XYPLMJBSZFGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F6O7/c1-9-24(6,21(37)41-19(3)15-26(8,39)29(33,34)35)17-25(7,22(38)42-27(10-2)13-11-12-14-27)16-23(4,5)20(36)40-18-28(30,31)32/h19,39H,9-18H2,1-8H3.
What are the key properties of 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 620.67 g/mol, XLogP of 7.22, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58403297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).