2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate

C7H4F12O2 — CID 45074727

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate
SMILESO.O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2
InChIKeyGBQQXQLXFLWITB-UHFFFAOYSA-N
MW348.08 g/mol
LogP2.80
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate (PubChem CID 45074727) has the molecular formula C7H4F12O2 and a molecular weight of 348.08 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate
PubChem CID45074727
Molecular FormulaC7H4F12O2
Molecular Weight348.08 g/mol
Exact Mass348.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate
SMILESO.O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2
InChIKeyGBQQXQLXFLWITB-UHFFFAOYSA-N
XLogP2.80
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate (CID 45074727) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate is O.O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate?
The InChIKey is GBQQXQLXFLWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate has a molecular weight of 348.08 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal;hydrate is sourced from PubChem (CID 45074727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).