[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate

C24H37F3O5 — CID 134444073

IUPAC[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCCOC(=O)CC(F)(F)F)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C24H37F3O5/c1-6-21(5,20(2,3)4)19(29)32-23-12-16-9-17(13-23)11-22(10-16,15-23)31-8-7-30-18(28)14-24(25,26)27/h16-17H,6-15H2,1-5H3
InChIKeyIOYSPCSLTSYMMX-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.60
Rot. Bonds8

About [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate

[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 134444073) has the molecular formula C24H37F3O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID134444073
Molecular FormulaC24H37F3O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCCOC(=O)CC(F)(F)F)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C24H37F3O5/c1-6-21(5,20(2,3)4)19(29)32-23-12-16-9-17(13-23)11-22(10-16,15-23)31-8-7-30-18(28)14-24(25,26)27/h16-17H,6-15H2,1-5H3
InChIKeyIOYSPCSLTSYMMX-UHFFFAOYSA-N
XLogP5.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate (CID 134444073) is [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate is CCC(C)(C(=O)OC12CC3CC(CC(OCCOC(=O)CC(F)(F)F)(C3)C1)C2)C(C)(C)C.
What is the InChIKey of [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is IOYSPCSLTSYMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O5/c1-6-21(5,20(2,3)4)19(29)32-23-12-16-9-17(13-23)11-22(10-16,15-23)31-8-7-30-18(28)14-24(25,26)27/h16-17H,6-15H2,1-5H3.
What are the key properties of [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate?
[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 462.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 134444073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).