diethyl 2-(3,3,3-trifluoropropyl)propanedioate

C10H15F3O4 — CID 79460030

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

About diethyl 2-(3,3,3-trifluoropropyl)propanedioate

diethyl 2-(3,3,3-trifluoropropyl)propanedioate (PubChem CID 79460030) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is diethyl 2-(3,3,3-trifluoropropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3,3-trifluoropropyl)propanedioate
PubChem CID79460030
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Namediethyl 2-(3,3,3-trifluoropropyl)propanedioate
SMILESCCOC(=O)C(CCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O4/c1-3-16-8(14)7(9(15)17-4-2)5-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyFQXFYLMRHGXIQZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl isobutylmalonate
CID 25047
Diethyl propylmalonate
CID 16552
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
CID 536110
Dimethyl 2-propylmalonate
CID 518868
2-Propyl-propanedioic acid dibutyl ester
CID 58805812
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methyl-3-oxopentanoate
CID 58591923
Diethyl 2-(difluoromethyl)cyclopropane-1,1-dicarboxylate
CID 124171540
Dipropyl propylpropanedioate
CID 22020716
Dimethylmalonic acid, isohexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691350
Dimethylmalonic acid, 2,2,3,4,4,4-hexafluorobutyl isohexyl ester
CID 91691471
Dimethylmalonic acid, isohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691941
Diethyl 2-(2,2,2-trifluoroacetyl)propanedioate
CID 13709351

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3,3-trifluoropropyl)propanedioate?
The IUPAC name of diethyl 2-(3,3,3-trifluoropropyl)propanedioate (CID 79460030) is diethyl 2-(3,3,3-trifluoropropyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3,3-trifluoropropyl)propanedioate?
The canonical SMILES for diethyl 2-(3,3,3-trifluoropropyl)propanedioate is CCOC(=O)C(CCC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3,3-trifluoropropyl)propanedioate?
The InChIKey is FQXFYLMRHGXIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-3-16-8(14)7(9(15)17-4-2)5-6-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 2-(3,3,3-trifluoropropyl)propanedioate?
diethyl 2-(3,3,3-trifluoropropyl)propanedioate 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 2-(3,3,3-trifluoropropyl)propanedioate is sourced from PubChem (CID 79460030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).