diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate

C12H19FO4 — CID 10105957

IUPACdiethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(C)(C)C
InChIInChI=1S/C12H19FO4/c1-6-16-10(14)8(12(3,4)5)9(13)11(15)17-7-2/h6-7H2,1-5H3/b9-8-
InChIKeyFBCGPLSXLRFOCW-HJWRWDBZSA-N
MW246.28 g/mol
LogP2.38
Rot. Bonds4

About diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate

diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate (PubChem CID 10105957) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate
PubChem CID10105957
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Namediethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(C)(C)C
InChIInChI=1S/C12H19FO4/c1-6-16-10(14)8(12(3,4)5)9(13)11(15)17-7-2/h6-7H2,1-5H3/b9-8-
InChIKeyFBCGPLSXLRFOCW-HJWRWDBZSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (E)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959748
butyl (Z)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959752
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 134941971
ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate
CID 134964014
Methyl 2-tert-butyl-3-methylbut-2-enoate
CID 20485391
2,3-Di-t-butylmaleic anhydride
CID 59818497
Dimethyl-3-hexene-3,4-dicarboxylate
CID 85112801
Diisobutyl 2,3-diisopropylmaleate
CID 88548732
1-O-ethyl 4-O-methyl (E)-3-ethyl-2-fluorobut-2-enedioate
CID 10035796
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 10036322
diethyl (E)-2-ethyl-3-fluorobut-2-enedioate
CID 10059225
diethyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10082659

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate?
The IUPAC name of diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate (CID 10105957) is diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate?
The canonical SMILES for diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate is CCOC(=O)/C(F)=C(\C(=O)OCC)C(C)(C)C.
What is the InChIKey of diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate?
The InChIKey is FBCGPLSXLRFOCW-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H19FO4/c1-6-16-10(14)8(12(3,4)5)9(13)11(15)17-7-2/h6-7H2,1-5H3/b9-8-.
What are the key properties of diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate?
diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate has a molecular weight of 246.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate is sourced from PubChem (CID 10105957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).