5-methyl-4-(methyliminomethyl)hex-4-en-3-one

C9H15NO — CID 155692125

IUPAC5-methyl-4-(methyliminomethyl)hex-4-en-3-one
SMILESCCC(=O)C(/C=N/C)=C(C)C
InChIInChI=1S/C9H15NO/c1-5-9(11)8(6-10-4)7(2)3/h6H,5H2,1-4H3/b10-6+
InChIKeyFKMJQXHCIQWSCW-UXBLZVDNSA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds3

About 5-methyl-4-(methyliminomethyl)hex-4-en-3-one

5-methyl-4-(methyliminomethyl)hex-4-en-3-one (PubChem CID 155692125) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 5-methyl-4-(methyliminomethyl)hex-4-en-3-one.

Molecular Properties

Compound Name5-methyl-4-(methyliminomethyl)hex-4-en-3-one
PubChem CID155692125
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name5-methyl-4-(methyliminomethyl)hex-4-en-3-one
SMILESCCC(=O)C(/C=N/C)=C(C)C
InChIInChI=1S/C9H15NO/c1-5-9(11)8(6-10-4)7(2)3/h6H,5H2,1-4H3/b10-6+
InChIKeyFKMJQXHCIQWSCW-UXBLZVDNSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methyl-4-(methyliminomethyl)hex-4-en-3-one?
The IUPAC name of 5-methyl-4-(methyliminomethyl)hex-4-en-3-one (CID 155692125) is 5-methyl-4-(methyliminomethyl)hex-4-en-3-one.
What is the SMILES notation for 5-methyl-4-(methyliminomethyl)hex-4-en-3-one?
The canonical SMILES for 5-methyl-4-(methyliminomethyl)hex-4-en-3-one is CCC(=O)C(/C=N/C)=C(C)C.
What is the InChIKey of 5-methyl-4-(methyliminomethyl)hex-4-en-3-one?
The InChIKey is FKMJQXHCIQWSCW-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-9(11)8(6-10-4)7(2)3/h6H,5H2,1-4H3/b10-6+.
What are the key properties of 5-methyl-4-(methyliminomethyl)hex-4-en-3-one?
5-methyl-4-(methyliminomethyl)hex-4-en-3-one has a molecular weight of 153.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(methyliminomethyl)hex-4-en-3-one is sourced from PubChem (CID 155692125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).