ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate

C13H18F6O4 — CID 129082252

IUPACethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
SMILESCCCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H18F6O4/c1-4-6-11(3,10(21)22-5-2)7-23-9(20)8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3
InChIKeyRLRYJEKBNLUQPM-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate

ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate (PubChem CID 129082252) has the molecular formula C13H18F6O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
PubChem CID129082252
Molecular FormulaC13H18F6O4
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
SMILESCCCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H18F6O4/c1-4-6-11(3,10(21)22-5-2)7-23-9(20)8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3
InChIKeyRLRYJEKBNLUQPM-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate 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

ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
CID 122517397
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150708955
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate?
The IUPAC name of ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate (CID 129082252) is ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate?
The canonical SMILES for ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate is CCCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate?
The InChIKey is RLRYJEKBNLUQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O4/c1-4-6-11(3,10(21)22-5-2)7-23-9(20)8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate?
ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate has a molecular weight of 352.27 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate is sourced from PubChem (CID 129082252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).