3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid

C9H13FO4 — CID 106470105

IUPAC3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CCCF)COCCC1=O
InChIInChI=1S/C9H13FO4/c10-4-1-3-9(8(12)13)6-14-5-2-7(9)11/h1-6H2,(H,12,13)
InChIKeyGEBFPFQAMMCMQA-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.80
Rot. Bonds4

About 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid

3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470105) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470105
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Name3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CCCF)COCCC1=O
InChIInChI=1S/C9H13FO4/c10-4-1-3-9(8(12)13)6-14-5-2-7(9)11/h1-6H2,(H,12,13)
InChIKeyGEBFPFQAMMCMQA-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid (CID 106470105) is 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid is O=C(O)C1(CCCF)COCCC1=O.
What is the InChIKey of 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is GEBFPFQAMMCMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO4/c10-4-1-3-9(8(12)13)6-14-5-2-7(9)11/h1-6H2,(H,12,13).
What are the key properties of 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid?
3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 204.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).