dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate

C12H20N2O8 — CID 12714361

IUPACdimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
SMILESCOC(=O)CCC(C)([N+](=O)[O-])C(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O8/c1-11(13(17)18,7-5-9(15)21-3)12(2,14(19)20)8-6-10(16)22-4/h5-8H2,1-4H3
InChIKeyUOOFGNSDDDOUMM-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.96
Rot. Bonds9

About dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate

dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate (PubChem CID 12714361) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate.

Molecular Properties

Compound Namedimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
PubChem CID12714361
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Namedimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
SMILESCOC(=O)CCC(C)([N+](=O)[O-])C(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O8/c1-11(13(17)18,7-5-9(15)21-3)12(2,14(19)20)8-6-10(16)22-4/h5-8H2,1-4H3
InChIKeyUOOFGNSDDDOUMM-UHFFFAOYSA-N
XLogP0.96
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.96
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

dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
methyl 6-hydroxy-4-methyl-4-nitroheptanoate
CID 12028008
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
CID 71409769
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 2-[bis(2,2-dinitropropyl)amino]acetate
CID 23314308
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 8-nitrooctanoate
CID 13411627
N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide
CID 134997260

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate?
The IUPAC name of dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate (CID 12714361) is dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate.
What is the SMILES notation for dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate?
The canonical SMILES for dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate is COC(=O)CCC(C)([N+](=O)[O-])C(C)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate?
The InChIKey is UOOFGNSDDDOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-11(13(17)18,7-5-9(15)21-3)12(2,14(19)20)8-6-10(16)22-4/h5-8H2,1-4H3.
What are the key properties of dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate?
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate has a molecular weight of 320.30 g/mol, XLogP of 0.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate is sourced from PubChem (CID 12714361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).