tert-butyl (E)-6,6-difluorohept-2-enoate

C11H18F2O2 — CID 168976290

IUPACtert-butyl (E)-6,6-difluorohept-2-enoate
SMILESCC(F)(F)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)7-5-6-8-11(4,12)13/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyBJTZAXKNSGQYIT-FNORWQNLSA-N
MW220.26 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl (E)-6,6-difluorohept-2-enoate

tert-butyl (E)-6,6-difluorohept-2-enoate (PubChem CID 168976290) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is tert-butyl (E)-6,6-difluorohept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6,6-difluorohept-2-enoate
PubChem CID168976290
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Nametert-butyl (E)-6,6-difluorohept-2-enoate
SMILESCC(F)(F)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)7-5-6-8-11(4,12)13/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyBJTZAXKNSGQYIT-FNORWQNLSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-6,6-difluorohept-2-enoate?
The IUPAC name of tert-butyl (E)-6,6-difluorohept-2-enoate (CID 168976290) is tert-butyl (E)-6,6-difluorohept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6,6-difluorohept-2-enoate?
The canonical SMILES for tert-butyl (E)-6,6-difluorohept-2-enoate is CC(F)(F)CC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-6,6-difluorohept-2-enoate?
The InChIKey is BJTZAXKNSGQYIT-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)7-5-6-8-11(4,12)13/h5,7H,6,8H2,1-4H3/b7-5+.
What are the key properties of tert-butyl (E)-6,6-difluorohept-2-enoate?
tert-butyl (E)-6,6-difluorohept-2-enoate has a molecular weight of 220.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6,6-difluorohept-2-enoate is sourced from PubChem (CID 168976290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).