5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C37H53F9O10 — CID 163831756

IUPAC5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC2CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)OC2CCOC2=O)CCCC1
InChIInChI=1S/C37H53F9O10/c1-8-30(5,28(50)56-33(9-2)13-10-11-14-33)20-31(6,27(49)55-24-12-15-53-25(24)47)19-29(3,4)26(48)54-23-17-21(32(7,51)35(38,39)40)16-22(18-23)34(52,36(41,42)43)37(44,45)46/h21-24,51-52H,8-20H2,1-7H3
InChIKeyFQKFQAOYQKGCEF-UHFFFAOYSA-N
MW828.80 g/mol
LogP7.84
Rot. Bonds14

About 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 163831756) has the molecular formula C37H53F9O10 and a molecular weight of 828.80 g/mol. Its IUPAC name is 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID163831756
Molecular FormulaC37H53F9O10
Molecular Weight828.80 g/mol
Exact Mass828.35
IUPAC Name5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC2CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)OC2CCOC2=O)CCCC1
InChIInChI=1S/C37H53F9O10/c1-8-30(5,28(50)56-33(9-2)13-10-11-14-33)20-31(6,27(49)55-24-12-15-53-25(24)47)19-29(3,4)26(48)54-23-17-21(32(7,51)35(38,39)40)16-22(18-23)34(52,36(41,42)43)37(44,45)46/h21-24,51-52H,8-20H2,1-7H3
InChIKeyFQKFQAOYQKGCEF-UHFFFAOYSA-N
XLogP7.84
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.80
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-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

Related Compounds

1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 160614661
bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
CID 159948497
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
CID 164709221
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 4-[[3-[2-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2-methylbutyl]-2-oxopyrrolidin-3-yl]methyl]-2,2,4-trimethylpentanedioate
CID 155645814
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002494
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 158689232
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
CID 59893054
3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403314
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160716119

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 163831756) is 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC2CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)OC2CCOC2=O)CCCC1.
What is the InChIKey of 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is FQKFQAOYQKGCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53F9O10/c1-8-30(5,28(50)56-33(9-2)13-10-11-14-33)20-31(6,27(49)55-24-12-15-53-25(24)47)19-29(3,4)26(48)54-23-17-21(32(7,51)35(38,39)40)16-22(18-23)34(52,36(41,42)43)37(44,45)46/h21-24,51-52H,8-20H2,1-7H3.
What are the key properties of 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 828.80 g/mol, XLogP of 7.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 163831756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).