5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal

C11H13F5O2 — CID 159692131

IUPAC5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal
SMILESCC(C=O)=CCC(F)F.O=CC(F)=CCC(F)F
InChIInChI=1S/C6H8F2O.C5H5F3O/c1-5(4-9)2-3-6(7)8;6-4(3-9)1-2-5(7)8/h2,4,6H,3H2,1H3;1,3,5H,2H2
InChIKeyMWNZELIQDBPMBR-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.48
Rot. Bonds6

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

5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal (PubChem CID 159692131) has the molecular formula C11H13F5O2 and a molecular weight of 272.21 g/mol. Its IUPAC name is 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal.

Molecular Properties

Compound Name5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal
PubChem CID159692131
Molecular FormulaC11H13F5O2
Molecular Weight272.21 g/mol
Exact Mass272.08
IUPAC Name5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal
SMILESCC(C=O)=CCC(F)F.O=CC(F)=CCC(F)F
InChIInChI=1S/C6H8F2O.C5H5F3O/c1-5(4-9)2-3-6(7)8;6-4(3-9)1-2-5(7)8/h2,4,6H,3H2,1H3;1,3,5H,2H2
InChIKeyMWNZELIQDBPMBR-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2,5,6-trimethylhept-2-enal
CID 14817968
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
CID 102584112
(E)-5-hydroxy-2,6-dimethylnon-2-enal
CID 87291633
2-chloro-5-methyl-6-oxohex-4-enoic acid
CID 150432713
(E)-5-hydroxy-2,7-dimethyloct-2-enal
CID 87292232
(E)-5-hydroxy-2-methylnon-2-enal
CID 87291265
5-methoxy-2-methyloct-2-enal
CID 90686162
(E)-5-hydroxy-2-methyldec-2-enal
CID 87291784
2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
CID 57077707
(Z)-2-fluorobut-2-enal
CID 643145
(E)-2-fluorobut-2-enal
CID 19090867
2-fluorooct-2-enal
CID 130783642

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal?
The IUPAC name of 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal (CID 159692131) is 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal.
What is the SMILES notation for 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal?
The canonical SMILES for 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal is CC(C=O)=CCC(F)F.O=CC(F)=CCC(F)F.
What is the InChIKey of 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal?
The InChIKey is MWNZELIQDBPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O.C5H5F3O/c1-5(4-9)2-3-6(7)8;6-4(3-9)1-2-5(7)8/h2,4,6H,3H2,1H3;1,3,5H,2H2.
What are the key properties of 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal?
5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal has a molecular weight of 272.21 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal is sourced from PubChem (CID 159692131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).