(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate

C14H20FO6- — CID 135010851

IUPAC(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate
SMILESCCOC(=O)CC(=O)CCC(C(=O)OCC)/C([O-])=C/CF
InChIInChI=1S/C14H21FO6/c1-3-20-13(18)9-10(16)5-6-11(12(17)7-8-15)14(19)21-4-2/h7,11,17H,3-6,8-9H2,1-2H3/p-1/b12-7-
InChIKeyRDJZLVCKYCOORL-GHXNOFRVSA-M
MW303.31 g/mol
LogP0.68
Rot. Bonds10

About (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate

(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate (PubChem CID 135010851) has the molecular formula C14H20FO6- and a molecular weight of 303.31 g/mol. Its IUPAC name is (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate.

Molecular Properties

Compound Name(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate
PubChem CID135010851
Molecular FormulaC14H20FO6-
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate
SMILESCCOC(=O)CC(=O)CCC(C(=O)OCC)/C([O-])=C/CF
InChIInChI=1S/C14H21FO6/c1-3-20-13(18)9-10(16)5-6-11(12(17)7-8-15)14(19)21-4-2/h7,11,17H,3-6,8-9H2,1-2H3/p-1/b12-7-
InChIKeyRDJZLVCKYCOORL-GHXNOFRVSA-M
XLogP0.68
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate?
The IUPAC name of (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate (CID 135010851) is (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate.
What is the SMILES notation for (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate?
The canonical SMILES for (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate is CCOC(=O)CC(=O)CCC(C(=O)OCC)/C([O-])=C/CF.
What is the InChIKey of (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate?
The InChIKey is RDJZLVCKYCOORL-GHXNOFRVSA-M. The full InChI is InChI=1S/C14H21FO6/c1-3-20-13(18)9-10(16)5-6-11(12(17)7-8-15)14(19)21-4-2/h7,11,17H,3-6,8-9H2,1-2H3/p-1/b12-7-.
What are the key properties of (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate?
(Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate has a molecular weight of 303.31 g/mol, XLogP of 0.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-ethoxy-4-ethoxycarbonyl-1-fluoro-7,9-dioxonon-2-en-3-olate is sourced from PubChem (CID 135010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).