diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate

C12H20F2O4 — CID 103972822

IUPACdiethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate
SMILESCCCC(CC(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20F2O4/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3
InChIKeyDQKDBFBFHUQHBX-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.55
Rot. Bonds8

About diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate

diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate (PubChem CID 103972822) has the molecular formula C12H20F2O4 and a molecular weight of 266.28 g/mol. Its IUPAC name is diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate
PubChem CID103972822
Molecular FormulaC12H20F2O4
Molecular Weight266.28 g/mol
Exact Mass266.13
IUPAC Namediethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate
SMILESCCCC(CC(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20F2O4/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3
InChIKeyDQKDBFBFHUQHBX-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.55
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 dipropylmalonate
CID 80168
Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl sec-butylethylmalonate
CID 78939
Diethyl methylpropylmalonate
CID 41654
1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
Dimethyl 2,2-dipropylmalonate
CID 589321
Diethyl 2-(difluoromethyl)cyclopropane-1,1-dicarboxylate
CID 124171540
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
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91691552
Diethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691553

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate (CID 103972822) is diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate is CCCC(CC(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate?
The InChIKey is DQKDBFBFHUQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate?
diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate has a molecular weight of 266.28 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate is sourced from PubChem (CID 103972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).