[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate

C10H19N3O9 — CID 89376990

IUPAC[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
SMILESCCC(C)(C)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C10H19N3O9/c1-4-9(2,3)5-10(6-20-11(14)15,7-21-12(16)17)8-22-13(18)19/h4-8H2,1-3H3
InChIKeyLDWFQEITUCBWAD-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.42
Rot. Bonds12

About [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate

[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate (PubChem CID 89376990) has the molecular formula C10H19N3O9 and a molecular weight of 325.27 g/mol. Its IUPAC name is [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate.

Molecular Properties

Compound Name[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
PubChem CID89376990
Molecular FormulaC10H19N3O9
Molecular Weight325.27 g/mol
Exact Mass325.11
IUPAC Name[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
SMILESCCC(C)(C)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C10H19N3O9/c1-4-9(2,3)5-10(6-20-11(14)15,7-21-12(16)17)8-22-13(18)19/h4-8H2,1-3H3
InChIKeyLDWFQEITUCBWAD-UHFFFAOYSA-N
XLogP1.42
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
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
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
copper;ethyl nitrate
CID 146280081
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
(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 [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate?
The IUPAC name of [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate (CID 89376990) is [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate.
What is the SMILES notation for [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate?
The canonical SMILES for [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate is CCC(C)(C)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate?
The InChIKey is LDWFQEITUCBWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O9/c1-4-9(2,3)5-10(6-20-11(14)15,7-21-12(16)17)8-22-13(18)19/h4-8H2,1-3H3.
What are the key properties of [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate?
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate has a molecular weight of 325.27 g/mol, XLogP of 1.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate is sourced from PubChem (CID 89376990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).