diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate

C12H18F2O4 — CID 11780371

IUPACdiethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC(C)=C(F)F)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-5-17-10(15)12(4,11(16)18-6-2)7-8(3)9(13)14/h5-7H2,1-4H3
InChIKeyNPJCUYWHNAIRET-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.68
Rot. Bonds6

About diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate

diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate (PubChem CID 11780371) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
PubChem CID11780371
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Namediethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC(C)=C(F)F)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-5-17-10(15)12(4,11(16)18-6-2)7-8(3)9(13)14/h5-7H2,1-4H3
InChIKeyNPJCUYWHNAIRET-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate (CID 11780371) is diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate is CCOC(=O)C(C)(CC(C)=C(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate?
The InChIKey is NPJCUYWHNAIRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-5-17-10(15)12(4,11(16)18-6-2)7-8(3)9(13)14/h5-7H2,1-4H3.
What are the key properties of diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate?
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate has a molecular weight of 264.27 g/mol, XLogP of 2.68, 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-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate is sourced from PubChem (CID 11780371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).