3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate

C11H20N2O8 — CID 59549886

IUPAC3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
SMILESCC(C)C(C)OC(=O)CC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C11H20N2O8/c1-7(2)8(3)19-11(14)6-5-10(21-13(17)18)9(4)20-12(15)16/h7-10H,5-6H2,1-4H3/t8?,9-,10-/m1/s1
InChIKeyGOXZYNDOCUTSAF-VXRWAFEHSA-N
MW308.29 g/mol
LogP1.53
Rot. Bonds10

About 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate

3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate (PubChem CID 59549886) has the molecular formula C11H20N2O8 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
PubChem CID59549886
Molecular FormulaC11H20N2O8
Molecular Weight308.29 g/mol
Exact Mass308.12
IUPAC Name3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
SMILESCC(C)C(C)OC(=O)CC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C11H20N2O8/c1-7(2)8(3)19-11(14)6-5-10(21-13(17)18)9(4)20-12(15)16/h7-10H,5-6H2,1-4H3/t8?,9-,10-/m1/s1
InChIKeyGOXZYNDOCUTSAF-VXRWAFEHSA-N
XLogP1.53
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
2,3-dimethylbutan-2-yl [(4R,5R)-4,5-dinitrooxyhexyl] carbonate
CID 59549887
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
CID 91701834
3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
CID 59614831
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
(1,4-dibromo-3-methylbutan-2-yl) nitrate
CID 18714886

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate?
The IUPAC name of 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate (CID 59549886) is 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate.
What is the SMILES notation for 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate?
The canonical SMILES for 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate is CC(C)C(C)OC(=O)CC[C@@H](O[N+](=O)[O-])[C@@H](C)O[N+](=O)[O-].
What is the InChIKey of 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate?
The InChIKey is GOXZYNDOCUTSAF-VXRWAFEHSA-N. The full InChI is InChI=1S/C11H20N2O8/c1-7(2)8(3)19-11(14)6-5-10(21-13(17)18)9(4)20-12(15)16/h7-10H,5-6H2,1-4H3/t8?,9-,10-/m1/s1.
What are the key properties of 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate?
3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate has a molecular weight of 308.29 g/mol, XLogP of 1.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate is sourced from PubChem (CID 59549886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).