2-fluoro-7,7-dimethoxyheptanal

C9H17FO3 — CID 55266110

IUPAC2-fluoro-7,7-dimethoxyheptanal
SMILESCOC(CCCCC(F)C=O)OC
InChIInChI=1S/C9H17FO3/c1-12-9(13-2)6-4-3-5-8(10)7-11/h7-9H,3-6H2,1-2H3
InChIKeyZBLCLZALJKJOSF-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.70
Rot. Bonds8

About 2-fluoro-7,7-dimethoxyheptanal

2-fluoro-7,7-dimethoxyheptanal (PubChem CID 55266110) has the molecular formula C9H17FO3 and a molecular weight of 192.23 g/mol. Its IUPAC name is 2-fluoro-7,7-dimethoxyheptanal.

Molecular Properties

Compound Name2-fluoro-7,7-dimethoxyheptanal
PubChem CID55266110
Molecular FormulaC9H17FO3
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Name2-fluoro-7,7-dimethoxyheptanal
SMILESCOC(CCCCC(F)C=O)OC
InChIInChI=1S/C9H17FO3/c1-12-9(13-2)6-4-3-5-8(10)7-11/h7-9H,3-6H2,1-2H3
InChIKeyZBLCLZALJKJOSF-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-7,7-dimethoxyheptanal?
The IUPAC name of 2-fluoro-7,7-dimethoxyheptanal (CID 55266110) is 2-fluoro-7,7-dimethoxyheptanal.
What is the SMILES notation for 2-fluoro-7,7-dimethoxyheptanal?
The canonical SMILES for 2-fluoro-7,7-dimethoxyheptanal is COC(CCCCC(F)C=O)OC.
What is the InChIKey of 2-fluoro-7,7-dimethoxyheptanal?
The InChIKey is ZBLCLZALJKJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3/c1-12-9(13-2)6-4-3-5-8(10)7-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-7,7-dimethoxyheptanal?
2-fluoro-7,7-dimethoxyheptanal has a molecular weight of 192.23 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7,7-dimethoxyheptanal is sourced from PubChem (CID 55266110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).