diethyl (E)-2-fluoro-3-propylbut-2-enedioate

C11H17FO4 — CID 10082659

IUPACdiethyl (E)-2-fluoro-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OCC)=C(\F)C(=O)OCC
InChIInChI=1S/C11H17FO4/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4-7H2,1-3H3/b9-8+
InChIKeyCGQANHJRVSKHBF-CMDGGOBGSA-N
MW232.25 g/mol
LogP2.14
Rot. Bonds6

About diethyl (E)-2-fluoro-3-propylbut-2-enedioate

diethyl (E)-2-fluoro-3-propylbut-2-enedioate (PubChem CID 10082659) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is diethyl (E)-2-fluoro-3-propylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-fluoro-3-propylbut-2-enedioate
PubChem CID10082659
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Namediethyl (E)-2-fluoro-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OCC)=C(\F)C(=O)OCC
InChIInChI=1S/C11H17FO4/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4-7H2,1-3H3/b9-8+
InChIKeyCGQANHJRVSKHBF-CMDGGOBGSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.14
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

3-Methyl-4-propyl-2,5-furandione
CID 580987
Dimethyl 4,5-dimethyl-1,4-cyclohexadiene-1,2-dicarboxylate
CID 600973
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
Ethyl 2-fluorocyclopent-1-ene-1-carboxylate
CID 45090315
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
CID 11346510
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
diethyl (E)-2-propylbut-2-enedioate
CID 12508253
ethyl (2E)-2-ethylidenepentanoate
CID 15142833
1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
CID 134916517
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10013620
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

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-fluoro-3-propylbut-2-enedioate?
The IUPAC name of diethyl (E)-2-fluoro-3-propylbut-2-enedioate (CID 10082659) is diethyl (E)-2-fluoro-3-propylbut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-fluoro-3-propylbut-2-enedioate?
The canonical SMILES for diethyl (E)-2-fluoro-3-propylbut-2-enedioate is CCC/C(C(=O)OCC)=C(\F)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-fluoro-3-propylbut-2-enedioate?
The InChIKey is CGQANHJRVSKHBF-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17FO4/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4-7H2,1-3H3/b9-8+.
What are the key properties of diethyl (E)-2-fluoro-3-propylbut-2-enedioate?
diethyl (E)-2-fluoro-3-propylbut-2-enedioate has a molecular weight of 232.25 g/mol, XLogP of 2.14, 6 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-propylbut-2-enedioate is sourced from PubChem (CID 10082659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).