2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate

C13H24N2O9 — CID 59549887

IUPAC2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate
SMILESCC(C)C(C)(C)OC(=O)OCCC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C13H24N2O9/c1-9(2)13(4,5)22-12(16)21-8-6-7-11(24-15(19)20)10(3)23-14(17)18/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyMNCCZRZOWUTEIZ-GHMZBOCLSA-N
MW352.34 g/mol
LogP2.53
Rot. Bonds11

About 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate

2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate (PubChem CID 59549887) has the molecular formula C13H24N2O9 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate
PubChem CID59549887
Molecular FormulaC13H24N2O9
Molecular Weight352.34 g/mol
Exact Mass352.15
IUPAC Name2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate
SMILESCC(C)C(C)(C)OC(=O)OCCC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C13H24N2O9/c1-9(2)13(4,5)22-12(16)21-8-6-7-11(24-15(19)20)10(3)23-14(17)18/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyMNCCZRZOWUTEIZ-GHMZBOCLSA-N
XLogP2.53
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
2,3-dimethylbutan-2-yl carbamate
CID 20975410
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
CID 11580562
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
CID 59614831

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate?
The IUPAC name of 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate (CID 59549887) is 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate?
The canonical SMILES for 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate is CC(C)C(C)(C)OC(=O)OCCC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-].
What is the InChIKey of 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate?
The InChIKey is MNCCZRZOWUTEIZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O9/c1-9(2)13(4,5)22-12(16)21-8-6-7-11(24-15(19)20)10(3)23-14(17)18/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate?
2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate has a molecular weight of 352.34 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate is sourced from PubChem (CID 59549887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).