methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate

C12H22N2O4 — CID 141343255

IUPACmethyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C/N=N/CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22N2O4/c1-11(2,9(15)17-5)7-13-14-8-12(3,4)10(16)18-6/h7-8H2,1-6H3/b14-13+
InChIKeyCOHBSWXPHIAZKO-BUHFOSPRSA-N
MW258.32 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate

methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate (PubChem CID 141343255) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
PubChem CID141343255
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C/N=N/CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22N2O4/c1-11(2,9(15)17-5)7-13-14-8-12(3,4)10(16)18-6/h7-8H2,1-6H3/b14-13+
InChIKeyCOHBSWXPHIAZKO-BUHFOSPRSA-N
XLogP1.84
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
CID 11123969
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
CID 79623311
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
methyl 3-(diethylamino)-2,2-dimethylpropanoate
CID 79623821
azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
CID 173206443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate (CID 141343255) is methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C/N=N/CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate?
The InChIKey is COHBSWXPHIAZKO-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,9(15)17-5)7-13-14-8-12(3,4)10(16)18-6/h7-8H2,1-6H3/b14-13+.
What are the key properties of methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate?
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate has a molecular weight of 258.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 141343255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).