2-(3-fluoropropyl)-2-methylpropanedioic acid

C7H11FO4 — CID 87491524

IUPAC2-(3-fluoropropyl)-2-methylpropanedioic acid
SMILESCC(CCCF)(C(=O)O)C(=O)O
InChIInChI=1S/C7H11FO4/c1-7(5(9)10,6(11)12)3-2-4-8/h2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyGLOJZCSLLWMGFU-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.91
Rot. Bonds5

About 2-(3-fluoropropyl)-2-methylpropanedioic acid

2-(3-fluoropropyl)-2-methylpropanedioic acid (PubChem CID 87491524) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(3-fluoropropyl)-2-methylpropanedioic acid
PubChem CID87491524
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name2-(3-fluoropropyl)-2-methylpropanedioic acid
SMILESCC(CCCF)(C(=O)O)C(=O)O
InChIInChI=1S/C7H11FO4/c1-7(5(9)10,6(11)12)3-2-4-8/h2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyGLOJZCSLLWMGFU-UHFFFAOYSA-N
XLogP0.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(3-fluoropropyl)-2-methylpropanedioic acid?
The IUPAC name of 2-(3-fluoropropyl)-2-methylpropanedioic acid (CID 87491524) is 2-(3-fluoropropyl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(3-fluoropropyl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(3-fluoropropyl)-2-methylpropanedioic acid is CC(CCCF)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-fluoropropyl)-2-methylpropanedioic acid?
The InChIKey is GLOJZCSLLWMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4/c1-7(5(9)10,6(11)12)3-2-4-8/h2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(3-fluoropropyl)-2-methylpropanedioic acid?
2-(3-fluoropropyl)-2-methylpropanedioic acid has a molecular weight of 178.16 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-2-methylpropanedioic acid is sourced from PubChem (CID 87491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).