[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate

C11H22N2O6 — CID 90323338

IUPAC[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
SMILESCCC(CCC(C)(C)C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C11H22N2O6/c1-5-11(8-18-12(14)15,9-19-13(16)17)7-6-10(2,3)4/h5-9H2,1-4H3
InChIKeySUWVZVYSNGOFOL-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.63
Rot. Bonds9

About [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate

[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate (PubChem CID 90323338) has the molecular formula C11H22N2O6 and a molecular weight of 278.30 g/mol. Its IUPAC name is [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate.

Molecular Properties

Compound Name[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
PubChem CID90323338
Molecular FormulaC11H22N2O6
Molecular Weight278.30 g/mol
Exact Mass278.15
IUPAC Name[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
SMILESCCC(CCC(C)(C)C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C11H22N2O6/c1-5-11(8-18-12(14)15,9-19-13(16)17)7-6-10(2,3)4/h5-9H2,1-4H3
InChIKeySUWVZVYSNGOFOL-UHFFFAOYSA-N
XLogP2.63
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
6,6-dimethylheptyl nitrate
CID 58979754
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate
CID 159893865
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
CID 90931944

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate?
The IUPAC name of [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate (CID 90323338) is [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate.
What is the SMILES notation for [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate?
The canonical SMILES for [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate is CCC(CCC(C)(C)C)(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate?
The InChIKey is SUWVZVYSNGOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6/c1-5-11(8-18-12(14)15,9-19-13(16)17)7-6-10(2,3)4/h5-9H2,1-4H3.
What are the key properties of [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate?
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate has a molecular weight of 278.30 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate is sourced from PubChem (CID 90323338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).