3,3,4,4,5,5,5-heptafluoro-2-methylpentanal

C6H5F7O — CID 86162788

IUPAC3,3,4,4,5,5,5-heptafluoro-2-methylpentanal
SMILESCC(C=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c1-3(2-14)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3
InChIKeyLIVMJRVNDYMEMQ-UHFFFAOYSA-N
MW226.09 g/mol
LogP2.65
Rot. Bonds3

About 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal

3,3,4,4,5,5,5-heptafluoro-2-methylpentanal (PubChem CID 86162788) has the molecular formula C6H5F7O and a molecular weight of 226.09 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-2-methylpentanal
PubChem CID86162788
Molecular FormulaC6H5F7O
Molecular Weight226.09 g/mol
Exact Mass226.02
IUPAC Name3,3,4,4,5,5,5-heptafluoro-2-methylpentanal
SMILESCC(C=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c1-3(2-14)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3
InChIKeyLIVMJRVNDYMEMQ-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 52.65
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'}

Analyze 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal (CID 86162788) is 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal is CC(C=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal?
The InChIKey is LIVMJRVNDYMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O/c1-3(2-14)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal?
3,3,4,4,5,5,5-heptafluoro-2-methylpentanal has a molecular weight of 226.09 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-2-methylpentanal is sourced from PubChem (CID 86162788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).