tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate

C12H18F2O4 — CID 58241629

IUPACtert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(C)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F2O4/c1-7(2)9(15)17-8(3)12(13,14)10(16)18-11(4,5)6/h8H,1H2,2-6H3
InChIKeyQQFVVQCOOQQBFI-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate

tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 58241629) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate
PubChem CID58241629
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Nametert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(C)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F2O4/c1-7(2)9(15)17-8(3)12(13,14)10(16)18-11(4,5)6/h8H,1H2,2-6H3
InChIKeyQQFVVQCOOQQBFI-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate (CID 58241629) is tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OC(C)C(F)(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is QQFVVQCOOQQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-7(2)9(15)17-8(3)12(13,14)10(16)18-11(4,5)6/h8H,1H2,2-6H3.
What are the key properties of tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate?
tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 264.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 58241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).