4,4-dimethyl-2-(methyliminomethyl)pentanoic acid

C9H17NO2 — CID 57083214

IUPAC4,4-dimethyl-2-(methyliminomethyl)pentanoic acid
SMILESC/N=C/C(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-9(2,3)5-7(6-10-4)8(11)12/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyAIYGVUZOXFLGNT-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.82
Rot. Bonds3

About 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid

4,4-dimethyl-2-(methyliminomethyl)pentanoic acid (PubChem CID 57083214) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(methyliminomethyl)pentanoic acid
PubChem CID57083214
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4,4-dimethyl-2-(methyliminomethyl)pentanoic acid
SMILESC/N=C/C(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-9(2,3)5-7(6-10-4)8(11)12/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyAIYGVUZOXFLGNT-UXBLZVDNSA-N
XLogP1.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
3-Butylimino-2-methylpentanoic acid
CID 57245045
2-Methyl-3-(2-methylpropylimino)pentanoic acid
CID 91329202
3-(3,3-Dimethylbutylimino)-2-methylpropanoic acid
CID 91526512
2-(Butyliminomethyl)butanoic acid
CID 91549350
2-(Propyliminomethyl)pentanoic acid
CID 123697100
(3R)-5-methyl-3-(methyliminomethyl)hexanoic acid
CID 144277695
5-Methyl-3-(methyliminomethyl)hexanoic acid
CID 144467816
(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid
CID 148586308
4,4-Dimethyl-5-methyliminopentanoic acid
CID 155056763
3-(4-ethyl-3,5-dihydro-2H-pyridin-4-yl)propanoic acid
CID 155742151
[3-(Carboxymethyl)-4,4-dimethylpentylidene]-methylideneazanium
CID 163876059

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid (CID 57083214) is 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid is C/N=C/C(CC(C)(C)C)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid?
The InChIKey is AIYGVUZOXFLGNT-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)5-7(6-10-4)8(11)12/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+.
What are the key properties of 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid?
4,4-dimethyl-2-(methyliminomethyl)pentanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(methyliminomethyl)pentanoic acid is sourced from PubChem (CID 57083214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).