3-(dimethylamino)undec-1-yn-5-one

C13H23NO — CID 21312638

IUPAC3-(dimethylamino)undec-1-yn-5-one
SMILESC#CC(CC(=O)CCCCCC)N(C)C
InChIInChI=1S/C13H23NO/c1-5-7-8-9-10-13(15)11-12(6-2)14(3)4/h2,12H,5,7-11H2,1,3-4H3
InChIKeyBGCIXXUKSTWEDZ-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.48
Rot. Bonds8

About 3-(dimethylamino)undec-1-yn-5-one

3-(dimethylamino)undec-1-yn-5-one (PubChem CID 21312638) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-(dimethylamino)undec-1-yn-5-one.

Molecular Properties

Compound Name3-(dimethylamino)undec-1-yn-5-one
PubChem CID21312638
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-(dimethylamino)undec-1-yn-5-one
SMILESC#CC(CC(=O)CCCCCC)N(C)C
InChIInChI=1S/C13H23NO/c1-5-7-8-9-10-13(15)11-12(6-2)14(3)4/h2,12H,5,7-11H2,1,3-4H3
InChIKeyBGCIXXUKSTWEDZ-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylhexadecan-4-one
CID 63411798
hexadec-1-yn-4-one
CID 170548739
dodec-1-yn-4-one
CID 114961959
2-hydroxyundecan-4-one
CID 57218315
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
nonadec-18-yn-8-one
CID 142782006

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)undec-1-yn-5-one?
The IUPAC name of 3-(dimethylamino)undec-1-yn-5-one (CID 21312638) is 3-(dimethylamino)undec-1-yn-5-one.
What is the SMILES notation for 3-(dimethylamino)undec-1-yn-5-one?
The canonical SMILES for 3-(dimethylamino)undec-1-yn-5-one is C#CC(CC(=O)CCCCCC)N(C)C.
What is the InChIKey of 3-(dimethylamino)undec-1-yn-5-one?
The InChIKey is BGCIXXUKSTWEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-8-9-10-13(15)11-12(6-2)14(3)4/h2,12H,5,7-11H2,1,3-4H3.
What are the key properties of 3-(dimethylamino)undec-1-yn-5-one?
3-(dimethylamino)undec-1-yn-5-one has a molecular weight of 209.33 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)undec-1-yn-5-one is sourced from PubChem (CID 21312638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).