dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate

C14H23FO4 — CID 170343700

IUPACdibutyl (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(/CC)C(=O)OCCCC
InChIInChI=1S/C14H23FO4/c1-4-7-9-18-13(16)11(6-3)12(15)14(17)19-10-8-5-2/h4-10H2,1-3H3/b12-11+
InChIKeyKSTYILUCYVSWIH-VAWYXSNFSA-N
MW274.33 g/mol
LogP3.31
Rot. Bonds9

About dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate

dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate (PubChem CID 170343700) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namedibutyl (E)-2-ethyl-3-fluorobut-2-enedioate
PubChem CID170343700
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Namedibutyl (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(/CC)C(=O)OCCCC
InChIInChI=1S/C14H23FO4/c1-4-7-9-18-13(16)11(6-3)12(15)14(17)19-10-8-5-2/h4-10H2,1-3H3/b12-11+
InChIKeyKSTYILUCYVSWIH-VAWYXSNFSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.31
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-ethyl-3-fluorobut-2-enedioate?
The IUPAC name of dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate (CID 170343700) is dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate.
What is the SMILES notation for dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate?
The canonical SMILES for dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate is CCCCOC(=O)/C(F)=C(/CC)C(=O)OCCCC.
What is the InChIKey of dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate?
The InChIKey is KSTYILUCYVSWIH-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H23FO4/c1-4-7-9-18-13(16)11(6-3)12(15)14(17)19-10-8-5-2/h4-10H2,1-3H3/b12-11+.
What are the key properties of dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate?
dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate has a molecular weight of 274.33 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate is sourced from PubChem (CID 170343700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).