2-heptan-2-ylperoxy-2-methylpropanenitrile

C11H21NO2 — CID 10058598

IUPAC2-heptan-2-ylperoxy-2-methylpropanenitrile
SMILESCCCCCC(C)OOC(C)(C)C#N
InChIInChI=1S/C11H21NO2/c1-5-6-7-8-10(2)13-14-11(3,4)9-12/h10H,5-8H2,1-4H3
InChIKeyYEXLDYCCSRFZQA-UHFFFAOYSA-N
MW199.29 g/mol
LogP3.21
Rot. Bonds7

About 2-heptan-2-ylperoxy-2-methylpropanenitrile

2-heptan-2-ylperoxy-2-methylpropanenitrile (PubChem CID 10058598) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-heptan-2-ylperoxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2-heptan-2-ylperoxy-2-methylpropanenitrile
PubChem CID10058598
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-heptan-2-ylperoxy-2-methylpropanenitrile
SMILESCCCCCC(C)OOC(C)(C)C#N
InChIInChI=1S/C11H21NO2/c1-5-6-7-8-10(2)13-14-11(3,4)9-12/h10H,5-8H2,1-4H3
InChIKeyYEXLDYCCSRFZQA-UHFFFAOYSA-N
XLogP3.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(trioxidanyl)undecane
CID 140733486
3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
CID 175062921
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
1,1-bis(tert-butylperoxy)-2-methylheptane
CID 139620799
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105
3-butan-2-yloxy-2,2-dimethylundecane
CID 150049525
octan-2-yl dioctan-2-yloxy borate
CID 141414381
2,5-dimethyl-2,5-bis(octan-3-ylperoxy)hexane
CID 88805680
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
2-methyl-2-(methylamino)-4-octoxypentanenitrile
CID 64728157
(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
CID 139887865

Frequently Asked Questions

What is the IUPAC name of 2-heptan-2-ylperoxy-2-methylpropanenitrile?
The IUPAC name of 2-heptan-2-ylperoxy-2-methylpropanenitrile (CID 10058598) is 2-heptan-2-ylperoxy-2-methylpropanenitrile.
What is the SMILES notation for 2-heptan-2-ylperoxy-2-methylpropanenitrile?
The canonical SMILES for 2-heptan-2-ylperoxy-2-methylpropanenitrile is CCCCCC(C)OOC(C)(C)C#N.
What is the InChIKey of 2-heptan-2-ylperoxy-2-methylpropanenitrile?
The InChIKey is YEXLDYCCSRFZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-6-7-8-10(2)13-14-11(3,4)9-12/h10H,5-8H2,1-4H3.
What are the key properties of 2-heptan-2-ylperoxy-2-methylpropanenitrile?
2-heptan-2-ylperoxy-2-methylpropanenitrile has a molecular weight of 199.29 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-ylperoxy-2-methylpropanenitrile is sourced from PubChem (CID 10058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).