1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

C23H39F3O4 — CID 59002497

IUPAC1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCCCCC1
InChIInChI=1S/C23H39F3O4/c1-7-21(6,19(28)29-17(3)23(24,25)26)16-20(4,5)18(27)30-22(8-2)14-12-10-9-11-13-15-22/h17H,7-16H2,1-6H3
InChIKeyIVMJKLYKFLLNOZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.75
Rot. Bonds8

About 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59002497) has the molecular formula C23H39F3O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59002497
Molecular FormulaC23H39F3O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Name1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCCCCC1
InChIInChI=1S/C23H39F3O4/c1-7-21(6,19(28)29-17(3)23(24,25)26)16-20(4,5)18(27)30-22(8-2)14-12-10-9-11-13-15-22/h17H,7-16H2,1-6H3
InChIKeyIVMJKLYKFLLNOZ-UHFFFAOYSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Related Compounds

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
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157422907
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 91213186
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59002497) is 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCCCCC1.
What is the InChIKey of 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is IVMJKLYKFLLNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O4/c1-7-21(6,19(28)29-17(3)23(24,25)26)16-20(4,5)18(27)30-22(8-2)14-12-10-9-11-13-15-22/h17H,7-16H2,1-6H3.
What are the key properties of 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 436.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59002497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).