1,3-dinitrooxypropan-2-yl nitrate;octanoic acid

C11H21N3O11 — CID 130366765

IUPAC1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
SMILESCCCCCCCC(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H16O2.C3H5N3O9/c1-2-3-4-5-6-7-8(9)10;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-7H2,1H3,(H,9,10);3H,1-2H2
InChIKeyJNBLCCDJYGDQJS-UHFFFAOYSA-N
MW371.30 g/mol
LogP1.41
Rot. Bonds14

About 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid

1,3-dinitrooxypropan-2-yl nitrate;octanoic acid (PubChem CID 130366765) has the molecular formula C11H21N3O11 and a molecular weight of 371.30 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
PubChem CID130366765
Molecular FormulaC11H21N3O11
Molecular Weight371.30 g/mol
Exact Mass371.12
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
SMILESCCCCCCCC(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H16O2.C3H5N3O9/c1-2-3-4-5-6-7-8(9)10;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-7H2,1H3,(H,9,10);3H,1-2H2
InChIKeyJNBLCCDJYGDQJS-UHFFFAOYSA-N
XLogP1.41
TPSA194.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

nitric acid;octadecanoic acid
CID 87918075
octadecanoic acid;hydrate
CID 86588300
12-nitroicosanoic acid
CID 89267062
5-nitrooxyheptanoic acid
CID 76703184
potassium;ethanolate;octadecanoic acid
CID 139410611
CID 6335315
CID 6335315
bis(octanoic acid);tellane;hydrate
CID 175440468
CID 6328046
CID 6328046
octadecanoic acid;titanium;trihydrate
CID 153488689
dodecanoic acid
CID 158187269
docosanoic acid;tetradecane
CID 157248197
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid (CID 130366765) is 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid is CCCCCCCC(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid?
The InChIKey is JNBLCCDJYGDQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C3H5N3O9/c1-2-3-4-5-6-7-8(9)10;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-7H2,1H3,(H,9,10);3H,1-2H2.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid?
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid has a molecular weight of 371.30 g/mol, XLogP of 1.41, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;octanoic acid is sourced from PubChem (CID 130366765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).