2-fluoro-5,5-dimethoxypentanal

C7H13FO3 — CID 55267389

IUPAC2-fluoro-5,5-dimethoxypentanal
SMILESCOC(CCC(F)C=O)OC
InChIInChI=1S/C7H13FO3/c1-10-7(11-2)4-3-6(8)5-9/h5-7H,3-4H2,1-2H3
InChIKeyIBECIXBWDTZOEH-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.92
Rot. Bonds6

About 2-fluoro-5,5-dimethoxypentanal

2-fluoro-5,5-dimethoxypentanal (PubChem CID 55267389) has the molecular formula C7H13FO3 and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-fluoro-5,5-dimethoxypentanal.

Molecular Properties

Compound Name2-fluoro-5,5-dimethoxypentanal
PubChem CID55267389
Molecular FormulaC7H13FO3
Molecular Weight164.18 g/mol
Exact Mass164.08
IUPAC Name2-fluoro-5,5-dimethoxypentanal
SMILESCOC(CCC(F)C=O)OC
InChIInChI=1S/C7H13FO3/c1-10-7(11-2)4-3-6(8)5-9/h5-7H,3-4H2,1-2H3
InChIKeyIBECIXBWDTZOEH-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5,5-dimethoxypentanal?
The IUPAC name of 2-fluoro-5,5-dimethoxypentanal (CID 55267389) is 2-fluoro-5,5-dimethoxypentanal.
What is the SMILES notation for 2-fluoro-5,5-dimethoxypentanal?
The canonical SMILES for 2-fluoro-5,5-dimethoxypentanal is COC(CCC(F)C=O)OC.
What is the InChIKey of 2-fluoro-5,5-dimethoxypentanal?
The InChIKey is IBECIXBWDTZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO3/c1-10-7(11-2)4-3-6(8)5-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-5,5-dimethoxypentanal?
2-fluoro-5,5-dimethoxypentanal has a molecular weight of 164.18 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5,5-dimethoxypentanal is sourced from PubChem (CID 55267389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).