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

C15H25FO4 — CID 170560261

IUPACdibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(\C(=O)OCCCC)C(C)C
InChIInChI=1S/C15H25FO4/c1-5-7-9-19-14(17)12(11(3)4)13(16)15(18)20-10-8-6-2/h11H,5-10H2,1-4H3/b13-12+
InChIKeySZOINPMLMQMBIN-OUKQBFOZSA-N
MW288.36 g/mol
LogP3.55
Rot. Bonds9

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

dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (PubChem CID 170560261) has the molecular formula C15H25FO4 and a molecular weight of 288.36 g/mol. Its IUPAC name is dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
PubChem CID170560261
Molecular FormulaC15H25FO4
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Namedibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(\C(=O)OCCCC)C(C)C
InChIInChI=1S/C15H25FO4/c1-5-7-9-19-14(17)12(11(3)4)13(16)15(18)20-10-8-6-2/h11H,5-10H2,1-4H3/b13-12+
InChIKeySZOINPMLMQMBIN-OUKQBFOZSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (CID 170560261) is dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is CCCCOC(=O)/C(F)=C(\C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The InChIKey is SZOINPMLMQMBIN-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H25FO4/c1-5-7-9-19-14(17)12(11(3)4)13(16)15(18)20-10-8-6-2/h11H,5-10H2,1-4H3/b13-12+.
What are the key properties of dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate has a molecular weight of 288.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 170560261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).