5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid

C11H19NO3 — CID 91191059

IUPAC5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
SMILES[H]/N=C(/CC(=O)C(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-10(2,3)7(12)6-8(13)11(4,5)9(14)15/h12H,6H2,1-5H3,(H,14,15)/b12-7-
InChIKeyMOBKNQKSCXAZJF-GHXNOFRVSA-N
MW213.28 g/mol
LogP2.12
Rot. Bonds4

About 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid

5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid (PubChem CID 91191059) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
PubChem CID91191059
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
SMILES[H]/N=C(/CC(=O)C(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-10(2,3)7(12)6-8(13)11(4,5)9(14)15/h12H,6H2,1-5H3,(H,14,15)/b12-7-
InChIKeyMOBKNQKSCXAZJF-GHXNOFRVSA-N
XLogP2.12
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic 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

tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
4,4-dimethyl-3-oxopentanimidamide
CID 71322397
2,2,6,6-tetramethylheptan-3-imine
CID 134551035
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
N,N-dimethylethanamine;5-imino-2,2-dimethylhexan-3-one
CID 174542988
2,2-dimethylpropanedioic acid;silver
CID 174269885
2,2-dimethylpropanoic acid
CID 87781698
2-imino-4,4-dimethylpentanoic acid
CID 148878932

Frequently Asked Questions

What is the IUPAC name of 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid?
The IUPAC name of 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid (CID 91191059) is 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid.
What is the SMILES notation for 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid?
The canonical SMILES for 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid is [H]/N=C(/CC(=O)C(C)(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid?
The InChIKey is MOBKNQKSCXAZJF-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)7(12)6-8(13)11(4,5)9(14)15/h12H,6H2,1-5H3,(H,14,15)/b12-7-.
What are the key properties of 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid?
5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid has a molecular weight of 213.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid is sourced from PubChem (CID 91191059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).