1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one

C12H18N2O — CID 102078776

IUPAC1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one
SMILESCC(C)(C)C#CCC(C)(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C12H18N2O/c1-11(2,3)7-6-8-12(4,5)10(15)9-14-13/h9H,8H2,1-5H3
InChIKeyAXWGWVFCRHUOCD-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.32
Rot. Bonds3

About 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one

1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one (PubChem CID 102078776) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one.

Molecular Properties

Compound Name1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one
PubChem CID102078776
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one
SMILESCC(C)(C)C#CCC(C)(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C12H18N2O/c1-11(2,3)7-6-8-12(4,5)10(15)9-14-13/h9H,8H2,1-5H3
InChIKeyAXWGWVFCRHUOCD-UHFFFAOYSA-N
XLogP2.32
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one?
The IUPAC name of 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one (CID 102078776) is 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one.
What is the SMILES notation for 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one?
The canonical SMILES for 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one is CC(C)(C)C#CCC(C)(C)C(=O)C=[N+]=[N-].
What is the InChIKey of 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one?
The InChIKey is AXWGWVFCRHUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-11(2,3)7-6-8-12(4,5)10(15)9-14-13/h9H,8H2,1-5H3.
What are the key properties of 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one?
1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one is sourced from PubChem (CID 102078776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).