2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one

C18H38N2O2 — CID 88847025

IUPAC2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one
SMILESCCCCCC(C)(O)/N=N/C(C)(C)C.CCCCCC(C)=O
InChIInChI=1S/C11H24N2O.C7H14O/c1-6-7-8-9-11(5,14)13-12-10(2,3)4;1-3-4-5-6-7(2)8/h14H,6-9H2,1-5H3;3-6H2,1-2H3/b13-12+;
InChIKeyNYASNJGGWJZXPA-UEIGIMKUSA-N
MW314.51 g/mol
LogP5.68
Rot. Bonds9

About 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one

2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one (PubChem CID 88847025) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one.

Molecular Properties

Compound Name2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one
PubChem CID88847025
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Name2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one
SMILESCCCCCC(C)(O)/N=N/C(C)(C)C.CCCCCC(C)=O
InChIInChI=1S/C11H24N2O.C7H14O/c1-6-7-8-9-11(5,14)13-12-10(2,3)4;1-3-4-5-6-7(2)8/h14H,6-9H2,1-5H3;3-6H2,1-2H3/b13-12+;
InChIKeyNYASNJGGWJZXPA-UEIGIMKUSA-N
XLogP5.68
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19931393
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tricosan-2-one
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docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
ethane-1,2-diol;henicosan-2-one
CID 167612528
methane;octan-2-one
CID 159061487
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one?
The IUPAC name of 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one (CID 88847025) is 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one.
What is the SMILES notation for 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one?
The canonical SMILES for 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one is CCCCCC(C)(O)/N=N/C(C)(C)C.CCCCCC(C)=O.
What is the InChIKey of 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one?
The InChIKey is NYASNJGGWJZXPA-UEIGIMKUSA-N. The full InChI is InChI=1S/C11H24N2O.C7H14O/c1-6-7-8-9-11(5,14)13-12-10(2,3)4;1-3-4-5-6-7(2)8/h14H,6-9H2,1-5H3;3-6H2,1-2H3/b13-12+;.
What are the key properties of 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one?
2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one has a molecular weight of 314.51 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one is sourced from PubChem (CID 88847025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).