4,4,5,5,6,6,6-heptafluorohexanal

C6H5F7O — CID 86162789

IUPAC4,4,5,5,6,6,6-heptafluorohexanal
SMILESO=CCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h3H,1-2H2
InChIKeyDIRLCTVYNRNMTP-UHFFFAOYSA-N
MW226.09 g/mol
LogP2.80
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluorohexanal

4,4,5,5,6,6,6-heptafluorohexanal (PubChem CID 86162789) has the molecular formula C6H5F7O and a molecular weight of 226.09 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohexanal.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohexanal
PubChem CID86162789
Molecular FormulaC6H5F7O
Molecular Weight226.09 g/mol
Exact Mass226.02
IUPAC Name4,4,5,5,6,6,6-heptafluorohexanal
SMILESO=CCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h3H,1-2H2
InChIKeyDIRLCTVYNRNMTP-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
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 4,4,5,5,6,6,6-heptafluorohexanal?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohexanal (CID 86162789) is 4,4,5,5,6,6,6-heptafluorohexanal.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohexanal?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohexanal is O=CCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohexanal?
The InChIKey is DIRLCTVYNRNMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h3H,1-2H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluorohexanal?
4,4,5,5,6,6,6-heptafluorohexanal has a molecular weight of 226.09 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohexanal is sourced from PubChem (CID 86162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).