2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid

C8H13NO5 — CID 175512076

IUPAC2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)C(=O)ON=O
InChIInChI=1S/C8H13NO5/c1-7(2,5(10)11)8(3,4)6(12)14-9-13/h1-4H3,(H,10,11)
InChIKeyVDQWXRYRBCYZOG-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.35
Rot. Bonds4

About 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid

2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid (PubChem CID 175512076) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid
PubChem CID175512076
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)C(=O)ON=O
InChIInChI=1S/C8H13NO5/c1-7(2,5(10)11)8(3,4)6(12)14-9-13/h1-4H3,(H,10,11)
InChIKeyVDQWXRYRBCYZOG-UHFFFAOYSA-N
XLogP1.35
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl nitroso carbonate
CID 57281441
3-carbamoyloxy-2,2,3-trimethylbutanoic acid
CID 163692973
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
3,3,3-triamino-2,2-dimethylpropanoic acid
CID 87392414
2,2-dimethylpropanoic acid
CID 87781698
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 118670942
3-hydroxy-2,2,3,4,4-pentamethylpentanoic acid
CID 105443227
hydroxy nitrite;2-oxopropanoic acid
CID 130339015
[(E)-ethylideneamino] 2,2-dimethylpropanoate
CID 166590786
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid?
The IUPAC name of 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid (CID 175512076) is 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid.
What is the SMILES notation for 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid?
The canonical SMILES for 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid is CC(C)(C(=O)O)C(C)(C)C(=O)ON=O.
What is the InChIKey of 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid?
The InChIKey is VDQWXRYRBCYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-7(2,5(10)11)8(3,4)6(12)14-9-13/h1-4H3,(H,10,11).
What are the key properties of 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid?
2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid has a molecular weight of 203.19 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-4-nitrosooxy-4-oxobutanoic acid is sourced from PubChem (CID 175512076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).