[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate

C16H30N2O2 — CID 54045797

IUPAC[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate
SMILESCCCCCC(C)(C)/N=N/C1(OC(C)=O)CCCCC1
InChIInChI=1S/C16H30N2O2/c1-5-6-8-11-15(3,4)17-18-16(20-14(2)19)12-9-7-10-13-16/h5-13H2,1-4H3/b18-17+
InChIKeyLPMXILHJOAGKAT-ISLYRVAYSA-N
MW282.43 g/mol
LogP5.02
Rot. Bonds7

About [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate

[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate (PubChem CID 54045797) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate
PubChem CID54045797
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate
SMILESCCCCCC(C)(C)/N=N/C1(OC(C)=O)CCCCC1
InChIInChI=1S/C16H30N2O2/c1-5-6-8-11-15(3,4)17-18-16(20-14(2)19)12-9-7-10-13-16/h5-13H2,1-4H3/b18-17+
InChIKeyLPMXILHJOAGKAT-ISLYRVAYSA-N
XLogP5.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate?
The IUPAC name of [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate (CID 54045797) is [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate.
What is the SMILES notation for [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate?
The canonical SMILES for [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate is CCCCCC(C)(C)/N=N/C1(OC(C)=O)CCCCC1.
What is the InChIKey of [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate?
The InChIKey is LPMXILHJOAGKAT-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-6-8-11-15(3,4)17-18-16(20-14(2)19)12-9-7-10-13-16/h5-13H2,1-4H3/b18-17+.
What are the key properties of [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate?
[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate has a molecular weight of 282.43 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate is sourced from PubChem (CID 54045797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).