2-fluoro-4-methylpent-2-enal

C6H9FO — CID 123781468

IUPAC2-fluoro-4-methylpent-2-enal
SMILESCC(C)C=C(F)C=O
InChIInChI=1S/C6H9FO/c1-5(2)3-6(7)4-8/h3-5H,1-2H3
InChIKeyDADATXPZSKXGDG-UHFFFAOYSA-N
MW116.13 g/mol
LogP1.69
Rot. Bonds2

About 2-fluoro-4-methylpent-2-enal

2-fluoro-4-methylpent-2-enal (PubChem CID 123781468) has the molecular formula C6H9FO and a molecular weight of 116.13 g/mol. Its IUPAC name is 2-fluoro-4-methylpent-2-enal.

Molecular Properties

Compound Name2-fluoro-4-methylpent-2-enal
PubChem CID123781468
Molecular FormulaC6H9FO
Molecular Weight116.13 g/mol
Exact Mass116.06
IUPAC Name2-fluoro-4-methylpent-2-enal
SMILESCC(C)C=C(F)C=O
InChIInChI=1S/C6H9FO/c1-5(2)3-6(7)4-8/h3-5H,1-2H3
InChIKeyDADATXPZSKXGDG-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.13
LogP ≤ 51.69
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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Related Compounds

(E,4S)-2-fluoro-4,5-dimethylhex-2-enal
CID 58304535
(E)-2,4,4-trifluorobut-2-enal
CID 168983603
(Z)-2-fluorobut-2-enal
CID 643145
(E)-2-fluorobut-2-enal
CID 19090867
(E)-1-chloro-1-fluoro-3-methylbut-1-ene
CID 23384730
2-methylpropanal;zirconium
CID 87321410
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
(E)-2-methoxy-4-methylpent-2-enal
CID 123990097
hydrogen peroxide;2-methylpropanal
CID 174448714
3-methyl(2,3-11C2)but-1-ene-1,1-diol
CID 89150203
5,7-dimethylocta-3,5-dien-2-one
CID 130754932
3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane
CID 159617675

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylpent-2-enal?
The IUPAC name of 2-fluoro-4-methylpent-2-enal (CID 123781468) is 2-fluoro-4-methylpent-2-enal.
What is the SMILES notation for 2-fluoro-4-methylpent-2-enal?
The canonical SMILES for 2-fluoro-4-methylpent-2-enal is CC(C)C=C(F)C=O.
What is the InChIKey of 2-fluoro-4-methylpent-2-enal?
The InChIKey is DADATXPZSKXGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO/c1-5(2)3-6(7)4-8/h3-5H,1-2H3.
What are the key properties of 2-fluoro-4-methylpent-2-enal?
2-fluoro-4-methylpent-2-enal has a molecular weight of 116.13 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylpent-2-enal is sourced from PubChem (CID 123781468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).