benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate

C14H15F3O3 — CID 10108142

IUPACbenzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
SMILESCC(C=O)CC(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O3/c1-10(8-18)7-12(14(15,16)17)13(19)20-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3
InChIKeySWXKTJPMOOXWPR-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.13
Rot. Bonds6

About benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate

benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate (PubChem CID 10108142) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namebenzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
PubChem CID10108142
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Namebenzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
SMILESCC(C=O)CC(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O3/c1-10(8-18)7-12(14(15,16)17)13(19)20-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3
InChIKeySWXKTJPMOOXWPR-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
benzyl (2S)-2-aminopropanoate
CID 726858
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate
CID 162538823
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate?
The IUPAC name of benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate (CID 10108142) is benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate is CC(C=O)CC(C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate?
The InChIKey is SWXKTJPMOOXWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-10(8-18)7-12(14(15,16)17)13(19)20-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3.
What are the key properties of benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate?
benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate has a molecular weight of 288.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 10108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).