5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one

C27H44N2O2 — CID 177362323

IUPAC5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one
SMILESC=C(C)CCC(C)C(=O)CCC.CCCC(=O)c1cccc(N2CCNCC2)c1CC
InChIInChI=1S/C16H24N2O.C11H20O/c1-3-6-16(19)14-7-5-8-15(13(14)4-2)18-11-9-17-10-12-18;1-5-6-11(12)10(4)8-7-9(2)3/h5,7-8,17H,3-4,6,9-12H2,1-2H3;10H,2,5-8H2,1,3-4H3
InChIKeyGUGYVEQZNMVTEW-UHFFFAOYSA-N
MW428.66 g/mol
LogP5.99
Rot. Bonds11

About 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one

5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one (PubChem CID 177362323) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one.

Molecular Properties

Compound Name5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one
PubChem CID177362323
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC Name5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one
SMILESC=C(C)CCC(C)C(=O)CCC.CCCC(=O)c1cccc(N2CCNCC2)c1CC
InChIInChI=1S/C16H24N2O.C11H20O/c1-3-6-16(19)14-7-5-8-15(13(14)4-2)18-11-9-17-10-12-18;1-5-6-11(12)10(4)8-7-9(2)3/h5,7-8,17H,3-4,6,9-12H2,1-2H3;10H,2,5-8H2,1,3-4H3
InChIKeyGUGYVEQZNMVTEW-UHFFFAOYSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one?
The IUPAC name of 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one (CID 177362323) is 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one.
What is the SMILES notation for 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one?
The canonical SMILES for 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one is C=C(C)CCC(C)C(=O)CCC.CCCC(=O)c1cccc(N2CCNCC2)c1CC.
What is the InChIKey of 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one?
The InChIKey is GUGYVEQZNMVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C11H20O/c1-3-6-16(19)14-7-5-8-15(13(14)4-2)18-11-9-17-10-12-18;1-5-6-11(12)10(4)8-7-9(2)3/h5,7-8,17H,3-4,6,9-12H2,1-2H3;10H,2,5-8H2,1,3-4H3.
What are the key properties of 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one?
5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one has a molecular weight of 428.66 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one is sourced from PubChem (CID 177362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).