5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid

C9H9FO5 — CID 24962611

IUPAC5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCCCF)co1
InChIInChI=1S/C9H9FO5/c10-2-1-3-14-8-5-15-7(9(12)13)4-6(8)11/h4-5H,1-3H2,(H,12,13)
InChIKeyINUQONJUEJYMPM-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.08
Rot. Bonds5

About 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid

5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid (PubChem CID 24962611) has the molecular formula C9H9FO5 and a molecular weight of 216.16 g/mol. Its IUPAC name is 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid
PubChem CID24962611
Molecular FormulaC9H9FO5
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCCCF)co1
InChIInChI=1S/C9H9FO5/c10-2-1-3-14-8-5-15-7(9(12)13)4-6(8)11/h4-5H,1-3H2,(H,12,13)
InChIKeyINUQONJUEJYMPM-UHFFFAOYSA-N
XLogP1.08
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid (CID 24962611) is 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid is O=C(O)c1cc(=O)c(OCCCF)co1.
What is the InChIKey of 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid?
The InChIKey is INUQONJUEJYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5/c10-2-1-3-14-8-5-15-7(9(12)13)4-6(8)11/h4-5H,1-3H2,(H,12,13).
What are the key properties of 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid?
5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid has a molecular weight of 216.16 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropoxy)-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 24962611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).