(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one

C11H19NO — CID 171822075

IUPAC(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
SMILESC/C=C(CNC)\C(=C/CC)C(C)=O
InChIInChI=1S/C11H19NO/c1-5-7-11(9(3)13)10(6-2)8-12-4/h6-7,12H,5,8H2,1-4H3/b10-6-,11-7-
InChIKeyGAGHHVXXUGWKLI-SQXCDDPUSA-N
MW181.28 g/mol
LogP2.08
Rot. Bonds5

About (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one

(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one (PubChem CID 171822075) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
PubChem CID171822075
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
SMILESC/C=C(CNC)\C(=C/CC)C(C)=O
InChIInChI=1S/C11H19NO/c1-5-7-11(9(3)13)10(6-2)8-12-4/h6-7,12H,5,8H2,1-4H3/b10-6-,11-7-
InChIKeyGAGHHVXXUGWKLI-SQXCDDPUSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one?
The IUPAC name of (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one (CID 171822075) is (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one.
What is the SMILES notation for (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one?
The canonical SMILES for (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one is C/C=C(CNC)\C(=C/CC)C(C)=O.
What is the InChIKey of (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one?
The InChIKey is GAGHHVXXUGWKLI-SQXCDDPUSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-7-11(9(3)13)10(6-2)8-12-4/h6-7,12H,5,8H2,1-4H3/b10-6-,11-7-.
What are the key properties of (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one?
(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one is sourced from PubChem (CID 171822075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).