2-fluoro-6,6-dimethoxyhexanal

C8H15FO3 — CID 55268014

IUPAC2-fluoro-6,6-dimethoxyhexanal
SMILESCOC(CCCC(F)C=O)OC
InChIInChI=1S/C8H15FO3/c1-11-8(12-2)5-3-4-7(9)6-10/h6-8H,3-5H2,1-2H3
InChIKeyPXBDHWPHPJJVGR-UHFFFAOYSA-N
MW178.20 g/mol
LogP1.31
Rot. Bonds7

About 2-fluoro-6,6-dimethoxyhexanal

2-fluoro-6,6-dimethoxyhexanal (PubChem CID 55268014) has the molecular formula C8H15FO3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 2-fluoro-6,6-dimethoxyhexanal.

Molecular Properties

Compound Name2-fluoro-6,6-dimethoxyhexanal
PubChem CID55268014
Molecular FormulaC8H15FO3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name2-fluoro-6,6-dimethoxyhexanal
SMILESCOC(CCCC(F)C=O)OC
InChIInChI=1S/C8H15FO3/c1-11-8(12-2)5-3-4-7(9)6-10/h6-8H,3-5H2,1-2H3
InChIKeyPXBDHWPHPJJVGR-UHFFFAOYSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 51.31
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-6,6-dimethoxyhexanal?
The IUPAC name of 2-fluoro-6,6-dimethoxyhexanal (CID 55268014) is 2-fluoro-6,6-dimethoxyhexanal.
What is the SMILES notation for 2-fluoro-6,6-dimethoxyhexanal?
The canonical SMILES for 2-fluoro-6,6-dimethoxyhexanal is COC(CCCC(F)C=O)OC.
What is the InChIKey of 2-fluoro-6,6-dimethoxyhexanal?
The InChIKey is PXBDHWPHPJJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO3/c1-11-8(12-2)5-3-4-7(9)6-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-6,6-dimethoxyhexanal?
2-fluoro-6,6-dimethoxyhexanal has a molecular weight of 178.20 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6,6-dimethoxyhexanal is sourced from PubChem (CID 55268014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).