1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate

C10H13FO6 — CID 54772099

IUPAC1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate
SMILESCCOC(=O)C(F)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C10H13FO6/c1-3-17-10(15)9(11)7(13)4-6(12)5-8(14)16-2/h4,9,13H,3,5H2,1-2H3/b7-4-
InChIKeyYDNCJTLERUMIFJ-DAXSKMNVSA-N
MW248.21 g/mol
LogP0.46
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate

1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate (PubChem CID 54772099) has the molecular formula C10H13FO6 and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate
PubChem CID54772099
Molecular FormulaC10H13FO6
Molecular Weight248.21 g/mol
Exact Mass248.07
IUPAC Name1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate
SMILESCCOC(=O)C(F)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C10H13FO6/c1-3-17-10(15)9(11)7(13)4-6(12)5-8(14)16-2/h4,9,13H,3,5H2,1-2H3/b7-4-
InChIKeyYDNCJTLERUMIFJ-DAXSKMNVSA-N
XLogP0.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate (CID 54772099) is 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate is CCOC(=O)C(F)/C(O)=C/C(=O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate?
The InChIKey is YDNCJTLERUMIFJ-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H13FO6/c1-3-17-10(15)9(11)7(13)4-6(12)5-8(14)16-2/h4,9,13H,3,5H2,1-2H3/b7-4-.
What are the key properties of 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate?
1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate has a molecular weight of 248.21 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate is sourced from PubChem (CID 54772099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).