pentyl 2-methyl-2-(trifluoromethyl)butanoate

C11H19F3O2 — CID 59126240

IUPACpentyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14/h4-8H2,1-3H3
InChIKeyAPJPXVWYRLIHST-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.70
Rot. Bonds6

About pentyl 2-methyl-2-(trifluoromethyl)butanoate

pentyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59126240) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is pentyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namepentyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59126240
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Namepentyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14/h4-8H2,1-3H3
InChIKeyAPJPXVWYRLIHST-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentyl 2-methyl-2-(trifluoromethyl)butanoate 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

2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91505939
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91281907
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
pentyl 2,2-dimethylbutanoate
CID 59940538
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
dihexyl 2,2-difluoropropanedioate
CID 154336764
octyl 2,2,2-trifluoroacetate
CID 520219
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538

Frequently Asked Questions

What is the IUPAC name of pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of pentyl 2-methyl-2-(trifluoromethyl)butanoate (CID 59126240) is pentyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for pentyl 2-methyl-2-(trifluoromethyl)butanoate is CCCCCOC(=O)C(C)(CC)C(F)(F)F.
What is the InChIKey of pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is APJPXVWYRLIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14/h4-8H2,1-3H3.
What are the key properties of pentyl 2-methyl-2-(trifluoromethyl)butanoate?
pentyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 240.26 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59126240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).