4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one

C9H15NO — CID 142109121

IUPAC4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one
SMILESC=CC(=C)N(C)CCC(C)=O
InChIInChI=1S/C9H15NO/c1-5-8(2)10(4)7-6-9(3)11/h5H,1-2,6-7H2,3-4H3
InChIKeyYPHLAXNPDYOXIF-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds5

About 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one

4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one (PubChem CID 142109121) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one.

Molecular Properties

Compound Name4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one
PubChem CID142109121
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one
SMILESC=CC(=C)N(C)CCC(C)=O
InChIInChI=1S/C9H15NO/c1-5-8(2)10(4)7-6-9(3)11/h5H,1-2,6-7H2,3-4H3
InChIKeyYPHLAXNPDYOXIF-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one?
The IUPAC name of 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one (CID 142109121) is 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one.
What is the SMILES notation for 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one?
The canonical SMILES for 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one is C=CC(=C)N(C)CCC(C)=O.
What is the InChIKey of 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one?
The InChIKey is YPHLAXNPDYOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-8(2)10(4)7-6-9(3)11/h5H,1-2,6-7H2,3-4H3.
What are the key properties of 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one?
4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[buta-1,3-dien-2-yl(methyl)amino]butan-2-one is sourced from PubChem (CID 142109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).