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

C30H48F6O7 — CID 58403307

IUPAC3-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
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C30H48F6O7/c1-10-25(7,22(38)41-19(3)16-27(9,40)30(34,35)36)18-26(8,23(39)43-28(11-2)14-12-13-15-28)17-24(5,6)21(37)42-20(4)29(31,32)33/h19-20,40H,10-18H2,1-9H3
InChIKeyFHKKUMRKFXXMRM-UHFFFAOYSA-N
MW634.70 g/mol
LogP7.61
Rot. Bonds14

About 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

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 (PubChem CID 58403307) has the molecular formula C30H48F6O7 and a molecular weight of 634.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58403307
Molecular FormulaC30H48F6O7
Molecular Weight634.70 g/mol
Exact Mass634.33
IUPAC Name3-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
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C30H48F6O7/c1-10-25(7,22(38)41-19(3)16-27(9,40)30(34,35)36)18-26(8,23(39)43-28(11-2)14-12-13-15-28)17-24(5,6)21(37)42-20(4)29(31,32)33/h19-20,40H,10-18H2,1-9H3
InChIKeyFHKKUMRKFXXMRM-UHFFFAOYSA-N
XLogP7.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 57.61
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) 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(OC(=O)C(C)(CC(C)(C)C(=O)OC(C)C(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) 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?
The InChIKey is FHKKUMRKFXXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48F6O7/c1-10-25(7,22(38)41-19(3)16-27(9,40)30(34,35)36)18-26(8,23(39)43-28(11-2)14-12-13-15-28)17-24(5,6)21(37)42-20(4)29(31,32)33/h19-20,40H,10-18H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 634.70 g/mol, XLogP of 7.61, 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) 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 is sourced from PubChem (CID 58403307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).