1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate

C10H15FO4 — CID 10013620

IUPAC1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OC)=C(\F)C(=O)OCC
InChIInChI=1S/C10H15FO4/c1-4-6-7(9(12)14-3)8(11)10(13)15-5-2/h4-6H2,1-3H3/b8-7+
InChIKeyYNHUVBOOMYVLDF-BQYQJAHWSA-N
MW218.22 g/mol
LogP1.75
Rot. Bonds5

About 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate

1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate (PubChem CID 10013620) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
PubChem CID10013620
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OC)=C(\F)C(=O)OCC
InChIInChI=1S/C10H15FO4/c1-4-6-7(9(12)14-3)8(11)10(13)15-5-2/h4-6H2,1-3H3/b8-7+
InChIKeyYNHUVBOOMYVLDF-BQYQJAHWSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate (CID 10013620) is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate is CCC/C(C(=O)OC)=C(\F)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate?
The InChIKey is YNHUVBOOMYVLDF-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15FO4/c1-4-6-7(9(12)14-3)8(11)10(13)15-5-2/h4-6H2,1-3H3/b8-7+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate has a molecular weight of 218.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate is sourced from PubChem (CID 10013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).