diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate

C11H18F2O4 — CID 129050677

IUPACdiethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C(F)F
InChIInChI=1S/C11H18F2O4/c1-5-16-8(14)7(9(15)17-6-2)11(3,4)10(12)13/h7,10H,5-6H2,1-4H3
InChIKeyFDLZVDDAQVOWTB-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.02
Rot. Bonds6

About diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate

diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate (PubChem CID 129050677) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate
PubChem CID129050677
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Namediethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C(F)F
InChIInChI=1S/C11H18F2O4/c1-5-16-8(14)7(9(15)17-6-2)11(3,4)10(12)13/h7,10H,5-6H2,1-4H3
InChIKeyFDLZVDDAQVOWTB-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.02
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

acetamide;diethyl 2-(2,3-dimethylbutan-2-yl)propanedioate
CID 129050698
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 2-fluoro-3-hydroxy-3-methylpentanoate
CID 13334105
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
CID 170098763
diethyl 2-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]propanedioate
CID 10870349
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate (CID 129050677) is diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)C(F)F.
What is the InChIKey of diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate?
The InChIKey is FDLZVDDAQVOWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-5-16-8(14)7(9(15)17-6-2)11(3,4)10(12)13/h7,10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate?
diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate has a molecular weight of 252.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate is sourced from PubChem (CID 129050677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).