5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate

C13H11F3O5 — CID 162536691

IUPAC5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
SMILESO=C(CCC(=O)C(=O)OC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C13H11F3O5/c14-13(15,16)21-12(19)10(17)6-7-11(18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyYZEKCNRMIUAVGF-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.14
Rot. Bonds6

About 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate

5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate (PubChem CID 162536691) has the molecular formula C13H11F3O5 and a molecular weight of 304.22 g/mol. Its IUPAC name is 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
PubChem CID162536691
Molecular FormulaC13H11F3O5
Molecular Weight304.22 g/mol
Exact Mass304.06
IUPAC Name5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
SMILESO=C(CCC(=O)C(=O)OC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C13H11F3O5/c14-13(15,16)21-12(19)10(17)6-7-11(18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyYZEKCNRMIUAVGF-UHFFFAOYSA-N
XLogP2.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 5-chloro-4-oxopentanoate
CID 150288604

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate?
The IUPAC name of 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate (CID 162536691) is 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate is O=C(CCC(=O)C(=O)OC(F)(F)F)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate?
The InChIKey is YZEKCNRMIUAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O5/c14-13(15,16)21-12(19)10(17)6-7-11(18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate?
5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate has a molecular weight of 304.22 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate is sourced from PubChem (CID 162536691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).