diethyl 3-(trifluoromethyl)pentanedioate

C10H15F3O4 — CID 15120316

IUPACdiethyl 3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-16-8(14)5-7(10(11,12)13)6-9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeyVTWOCWLXEBQQRD-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.07
Rot. Bonds6

About diethyl 3-(trifluoromethyl)pentanedioate

diethyl 3-(trifluoromethyl)pentanedioate (PubChem CID 15120316) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is diethyl 3-(trifluoromethyl)pentanedioate.

Molecular Properties

Compound Namediethyl 3-(trifluoromethyl)pentanedioate
PubChem CID15120316
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Namediethyl 3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-16-8(14)5-7(10(11,12)13)6-9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeyVTWOCWLXEBQQRD-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl 3-(trifluoromethyl)pentanedioate 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

Diethyl hexafluoroglutarate
CID 9874
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 219174
Dibutyl 3-methylpentanedioate
CID 41695
Dimethyl 3-methylglutarate
CID 519624
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Bis(3-methylbutyl) pentanedioate
CID 20467430
Glutaric acid, di(2-fluoroethyl) ester
CID 91723702
Pentanedioic acid, 3-methyl-, 1,5-diethyl ester
CID 81273
Diethyl 2,2-difluoropentanedioate
CID 20455495
Bis(2,2,2-trifluoroethyl) glutarate
CID 86173207
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(trifluoromethyl)pentanedioate?
The IUPAC name of diethyl 3-(trifluoromethyl)pentanedioate (CID 15120316) is diethyl 3-(trifluoromethyl)pentanedioate.
What is the SMILES notation for diethyl 3-(trifluoromethyl)pentanedioate?
The canonical SMILES for diethyl 3-(trifluoromethyl)pentanedioate is CCOC(=O)CC(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 3-(trifluoromethyl)pentanedioate?
The InChIKey is VTWOCWLXEBQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-3-16-8(14)5-7(10(11,12)13)6-9(15)17-4-2/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 3-(trifluoromethyl)pentanedioate?
diethyl 3-(trifluoromethyl)pentanedioate has a molecular weight of 256.22 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(trifluoromethyl)pentanedioate is sourced from PubChem (CID 15120316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).