diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate

C11H17FO4 — CID 11096459

IUPACdiethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(C)C
InChIInChI=1S/C11H17FO4/c1-5-15-10(13)8(7(3)4)9(12)11(14)16-6-2/h7H,5-6H2,1-4H3/b9-8+
InChIKeyAZOXMFMATVSIOF-CMDGGOBGSA-N
MW232.25 g/mol
LogP1.99
Rot. Bonds5

About diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate

diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (PubChem CID 11096459) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
PubChem CID11096459
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Namediethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(C)C
InChIInChI=1S/C11H17FO4/c1-5-15-10(13)8(7(3)4)9(12)11(14)16-6-2/h7H,5-6H2,1-4H3/b9-8+
InChIKeyAZOXMFMATVSIOF-CMDGGOBGSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.99
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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Related Compounds

ethyl 2,3-difluorobut-2-enoate
CID 73190120
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl (Z)-2,4-difluoro-3-methylbut-2-enoate
CID 132608979
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
ethyl 3-amino-2-chloro-4-methylpent-2-enoate
CID 86749531
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate
CID 89048831
CID 159370772
CID 159370772
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The IUPAC name of diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (CID 11096459) is diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is CCOC(=O)/C(F)=C(\C(=O)OCC)C(C)C.
What is the InChIKey of diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The InChIKey is AZOXMFMATVSIOF-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17FO4/c1-5-15-10(13)8(7(3)4)9(12)11(14)16-6-2/h7H,5-6H2,1-4H3/b9-8+.
What are the key properties of diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate has a molecular weight of 232.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 11096459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).