1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid

C18H40N2O9 — CID 87507482

IUPAC1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid
SMILESCCCCOC(CC)O[N+](=O)[O-].CCCCOCC(C)OCCCC.O=[N+]([O-])O
InChIInChI=1S/C11H24O2.C7H15NO4.HNO3/c1-4-6-8-12-10-11(3)13-9-7-5-2;1-3-5-6-11-7(4-2)12-8(9)10;2-1(3)4/h11H,4-10H2,1-3H3;7H,3-6H2,1-2H3;(H,2,3,4)
InChIKeyXZJAJLJWRWTRNU-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.41
Rot. Bonds16

About 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid

1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid (PubChem CID 87507482) has the molecular formula C18H40N2O9 and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid.

Molecular Properties

Compound Name1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid
PubChem CID87507482
Molecular FormulaC18H40N2O9
Molecular Weight428.52 g/mol
Exact Mass428.27
IUPAC Name1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid
SMILESCCCCOC(CC)O[N+](=O)[O-].CCCCOCC(C)OCCCC.O=[N+]([O-])O
InChIInChI=1S/C11H24O2.C7H15NO4.HNO3/c1-4-6-8-12-10-11(3)13-9-7-5-2;1-3-5-6-11-7(4-2)12-8(9)10;2-1(3)4/h11H,4-10H2,1-3H3;7H,3-6H2,1-2H3;(H,2,3,4)
InChIKeyXZJAJLJWRWTRNU-UHFFFAOYSA-N
XLogP4.41
TPSA143.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-[2-(2-hydroperoxyethoxy)propoxy]butane
CID 87604055
1-(2-hexoxypropoxy)hexane
CID 71353992
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
1-(1-butoxypropan-2-yloxy)-2-ethoxybutane
CID 157107296
1-(2-propoxypropoxy)pentane
CID 22002926
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
1-(3-methylbutoxy)propan-2-yl nitrate
CID 59509516
2-(1-octoxypropan-2-yloxy)ethanol
CID 59000352
1-[1-[2-(2-methylprop-2-enoxy)ethoxy]propan-2-yloxy]butane
CID 58362293
2-(1,2-dibutoxyethoxy)ethanol
CID 57055160
14-(2-tetradec-9-enoxypropoxy)tetradec-5-ene
CID 123583402

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid?
The IUPAC name of 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid (CID 87507482) is 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid.
What is the SMILES notation for 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid?
The canonical SMILES for 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid is CCCCOC(CC)O[N+](=O)[O-].CCCCOCC(C)OCCCC.O=[N+]([O-])O.
What is the InChIKey of 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid?
The InChIKey is XZJAJLJWRWTRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C7H15NO4.HNO3/c1-4-6-8-12-10-11(3)13-9-7-5-2;1-3-5-6-11-7(4-2)12-8(9)10;2-1(3)4/h11H,4-10H2,1-3H3;7H,3-6H2,1-2H3;(H,2,3,4).
What are the key properties of 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid?
1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid has a molecular weight of 428.52 g/mol, XLogP of 4.41, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxypropoxy)butane;1-butoxypropyl nitrate;nitric acid is sourced from PubChem (CID 87507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).