3-diazo-6,10-dimethylundeca-5,9-dien-2-one

C13H20N2O — CID 71342686

IUPAC3-diazo-6,10-dimethylundeca-5,9-dien-2-one
SMILESCC(=O)C(CC=C(C)CCC=C(C)C)=[N+]=[N-]
InChIInChI=1S/C13H20N2O/c1-10(2)6-5-7-11(3)8-9-13(15-14)12(4)16/h6,8H,5,7,9H2,1-4H3
InChIKeyOEXSBWLOHCJFSF-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.33
Rot. Bonds6

About 3-diazo-6,10-dimethylundeca-5,9-dien-2-one

3-diazo-6,10-dimethylundeca-5,9-dien-2-one (PubChem CID 71342686) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-diazo-6,10-dimethylundeca-5,9-dien-2-one.

Molecular Properties

Compound Name3-diazo-6,10-dimethylundeca-5,9-dien-2-one
PubChem CID71342686
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-diazo-6,10-dimethylundeca-5,9-dien-2-one
SMILESCC(=O)C(CC=C(C)CCC=C(C)C)=[N+]=[N-]
InChIInChI=1S/C13H20N2O/c1-10(2)6-5-7-11(3)8-9-13(15-14)12(4)16/h6,8H,5,7,9H2,1-4H3
InChIKeyOEXSBWLOHCJFSF-UHFFFAOYSA-N
XLogP3.33
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-6,10-dimethylundeca-5,9-dien-2-one?
The IUPAC name of 3-diazo-6,10-dimethylundeca-5,9-dien-2-one (CID 71342686) is 3-diazo-6,10-dimethylundeca-5,9-dien-2-one.
What is the SMILES notation for 3-diazo-6,10-dimethylundeca-5,9-dien-2-one?
The canonical SMILES for 3-diazo-6,10-dimethylundeca-5,9-dien-2-one is CC(=O)C(CC=C(C)CCC=C(C)C)=[N+]=[N-].
What is the InChIKey of 3-diazo-6,10-dimethylundeca-5,9-dien-2-one?
The InChIKey is OEXSBWLOHCJFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(2)6-5-7-11(3)8-9-13(15-14)12(4)16/h6,8H,5,7,9H2,1-4H3.
What are the key properties of 3-diazo-6,10-dimethylundeca-5,9-dien-2-one?
3-diazo-6,10-dimethylundeca-5,9-dien-2-one has a molecular weight of 220.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-6,10-dimethylundeca-5,9-dien-2-one is sourced from PubChem (CID 71342686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).