diethyl 3-(3,3,3-trifluoropropyl)pentanedioate

C12H19F3O4 — CID 18618096

IUPACdiethyl 3-(3,3,3-trifluoropropyl)pentanedioate
SMILESCCOC(=O)CC(CCC(F)(F)F)CC(=O)OCC
InChIInChI=1S/C12H19F3O4/c1-3-18-10(16)7-9(5-6-12(13,14)15)8-11(17)19-4-2/h9H,3-8H2,1-2H3
InChIKeyZYGHIHZXDXJIMD-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds8

About diethyl 3-(3,3,3-trifluoropropyl)pentanedioate

diethyl 3-(3,3,3-trifluoropropyl)pentanedioate (PubChem CID 18618096) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is diethyl 3-(3,3,3-trifluoropropyl)pentanedioate.

Molecular Properties

Compound Namediethyl 3-(3,3,3-trifluoropropyl)pentanedioate
PubChem CID18618096
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namediethyl 3-(3,3,3-trifluoropropyl)pentanedioate
SMILESCCOC(=O)CC(CCC(F)(F)F)CC(=O)OCC
InChIInChI=1S/C12H19F3O4/c1-3-18-10(16)7-9(5-6-12(13,14)15)8-11(17)19-4-2/h9H,3-8H2,1-2H3
InChIKeyZYGHIHZXDXJIMD-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
Triethyl butane-1,2,4-tricarboxylate
CID 14911875
Dimethyl 3-propylpentanedioate
CID 21678125
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
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methyl-5-methoxypentyl ester
CID 91692302
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700749
Glutaric acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700750
Glutaric acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700753

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3,3,3-trifluoropropyl)pentanedioate?
The IUPAC name of diethyl 3-(3,3,3-trifluoropropyl)pentanedioate (CID 18618096) is diethyl 3-(3,3,3-trifluoropropyl)pentanedioate.
What is the SMILES notation for diethyl 3-(3,3,3-trifluoropropyl)pentanedioate?
The canonical SMILES for diethyl 3-(3,3,3-trifluoropropyl)pentanedioate is CCOC(=O)CC(CCC(F)(F)F)CC(=O)OCC.
What is the InChIKey of diethyl 3-(3,3,3-trifluoropropyl)pentanedioate?
The InChIKey is ZYGHIHZXDXJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-3-18-10(16)7-9(5-6-12(13,14)15)8-11(17)19-4-2/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 3-(3,3,3-trifluoropropyl)pentanedioate?
diethyl 3-(3,3,3-trifluoropropyl)pentanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3,3,3-trifluoropropyl)pentanedioate is sourced from PubChem (CID 18618096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).