5,5-difluoro-2-methylpent-2-enal

C6H8F2O — CID 54277921

IUPAC5,5-difluoro-2-methylpent-2-enal
SMILESCC(C=O)=CCC(F)F
InChIInChI=1S/C6H8F2O/c1-5(4-9)2-3-6(7)8/h2,4,6H,3H2,1H3
InChIKeyROSMVDQWKYNRNH-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.79
Rot. Bonds3

About 5,5-difluoro-2-methylpent-2-enal

5,5-difluoro-2-methylpent-2-enal (PubChem CID 54277921) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 5,5-difluoro-2-methylpent-2-enal.

Molecular Properties

Compound Name5,5-difluoro-2-methylpent-2-enal
PubChem CID54277921
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name5,5-difluoro-2-methylpent-2-enal
SMILESCC(C=O)=CCC(F)F
InChIInChI=1S/C6H8F2O/c1-5(4-9)2-3-6(7)8/h2,4,6H,3H2,1H3
InChIKeyROSMVDQWKYNRNH-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-methylpent-2-enal?
The IUPAC name of 5,5-difluoro-2-methylpent-2-enal (CID 54277921) is 5,5-difluoro-2-methylpent-2-enal.
What is the SMILES notation for 5,5-difluoro-2-methylpent-2-enal?
The canonical SMILES for 5,5-difluoro-2-methylpent-2-enal is CC(C=O)=CCC(F)F.
What is the InChIKey of 5,5-difluoro-2-methylpent-2-enal?
The InChIKey is ROSMVDQWKYNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-5(4-9)2-3-6(7)8/h2,4,6H,3H2,1H3.
What are the key properties of 5,5-difluoro-2-methylpent-2-enal?
5,5-difluoro-2-methylpent-2-enal has a molecular weight of 134.12 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-methylpent-2-enal is sourced from PubChem (CID 54277921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).