tert-butyl (E)-5,5-difluorohex-2-enoate

C10H16F2O2 — CID 89148535

IUPACtert-butyl (E)-5,5-difluorohex-2-enoate
SMILESCC(F)(F)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H16F2O2/c1-9(2,3)14-8(13)6-5-7-10(4,11)12/h5-6H,7H2,1-4H3/b6-5+
InChIKeyQEPRIXXGHMOYIB-AATRIKPKSA-N
MW206.23 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl (E)-5,5-difluorohex-2-enoate

tert-butyl (E)-5,5-difluorohex-2-enoate (PubChem CID 89148535) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is tert-butyl (E)-5,5-difluorohex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5,5-difluorohex-2-enoate
PubChem CID89148535
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nametert-butyl (E)-5,5-difluorohex-2-enoate
SMILESCC(F)(F)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H16F2O2/c1-9(2,3)14-8(13)6-5-7-10(4,11)12/h5-6H,7H2,1-4H3/b6-5+
InChIKeyQEPRIXXGHMOYIB-AATRIKPKSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.93
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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Related Compounds

ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl 4-iodobut-2-enoate
CID 86037302
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl dec-2-enoate
CID 71411738
tert-butyl 6-hydroxyhept-2-enoate
CID 123534206
tert-butyl (E)-4-propanoyloxybut-2-enoate
CID 15402795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5,5-difluorohex-2-enoate?
The IUPAC name of tert-butyl (E)-5,5-difluorohex-2-enoate (CID 89148535) is tert-butyl (E)-5,5-difluorohex-2-enoate.
What is the SMILES notation for tert-butyl (E)-5,5-difluorohex-2-enoate?
The canonical SMILES for tert-butyl (E)-5,5-difluorohex-2-enoate is CC(F)(F)C/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-5,5-difluorohex-2-enoate?
The InChIKey is QEPRIXXGHMOYIB-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-9(2,3)14-8(13)6-5-7-10(4,11)12/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-5,5-difluorohex-2-enoate?
tert-butyl (E)-5,5-difluorohex-2-enoate has a molecular weight of 206.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5,5-difluorohex-2-enoate is sourced from PubChem (CID 89148535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).