1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid

C7H11FO4 — CID 170914535

IUPAC1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(F)(C(=O)O)C1
InChIInChI=1S/C7H11FO4/c1-11-7(12-2)3-6(8,4-7)5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyAPFKJGCSENLRQR-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.56
Rot. Bonds3

About 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid

1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid (PubChem CID 170914535) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid
PubChem CID170914535
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(F)(C(=O)O)C1
InChIInChI=1S/C7H11FO4/c1-11-7(12-2)3-6(8,4-7)5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyAPFKJGCSENLRQR-UHFFFAOYSA-N
XLogP0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid (CID 170914535) is 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid is COC1(OC)CC(F)(C(=O)O)C1.
What is the InChIKey of 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid?
The InChIKey is APFKJGCSENLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4/c1-11-7(12-2)3-6(8,4-7)5(9)10/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid?
1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid has a molecular weight of 178.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 170914535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).