2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid

C11H11FO7 — CID 157190282

IUPAC2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid
SMILESCOC1=CC=C(C(=O)OC(=O)C(=O)O)CC1(F)OC
InChIInChI=1S/C11H11FO7/c1-17-7-4-3-6(5-11(7,12)18-2)9(15)19-10(16)8(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyAPPRGYSOIJVQBZ-UHFFFAOYSA-N
MW274.20 g/mol
LogP0.31
Rot. Bonds3

About 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid

2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid (PubChem CID 157190282) has the molecular formula C11H11FO7 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid
PubChem CID157190282
Molecular FormulaC11H11FO7
Molecular Weight274.20 g/mol
Exact Mass274.05
IUPAC Name2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid
SMILESCOC1=CC=C(C(=O)OC(=O)C(=O)O)CC1(F)OC
InChIInChI=1S/C11H11FO7/c1-17-7-4-3-6(5-11(7,12)18-2)9(15)19-10(16)8(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyAPPRGYSOIJVQBZ-UHFFFAOYSA-N
XLogP0.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid?
The IUPAC name of 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid (CID 157190282) is 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid.
What is the SMILES notation for 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid?
The canonical SMILES for 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid is COC1=CC=C(C(=O)OC(=O)C(=O)O)CC1(F)OC.
What is the InChIKey of 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid?
The InChIKey is APPRGYSOIJVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO7/c1-17-7-4-3-6(5-11(7,12)18-2)9(15)19-10(16)8(13)14/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid?
2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid has a molecular weight of 274.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid is sourced from PubChem (CID 157190282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).