2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid

C12H23NO3 — CID 165457232

IUPAC2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid
SMILESCNOC1(CC(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-9-5-11(2,3)8-12(6-9,16-13-4)7-10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyBRNZZBXSMVNRMZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.20
Rot. Bonds4

About 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid

2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid (PubChem CID 165457232) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid
PubChem CID165457232
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid
SMILESCNOC1(CC(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-9-5-11(2,3)8-12(6-9,16-13-4)7-10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyBRNZZBXSMVNRMZ-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic 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

2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid
CID 165457571
1,1,5-trimethyl-3-propyl-3-(3,3,5-trimethyl-1-propylcyclohexyl)oxycyclohexane
CID 57221812
1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 61340491
2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid
CID 165474234
methyl 3,3,5-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 60787418
2-[1-(ethylamino)-2,4,4-trimethylcyclopentyl]acetic acid
CID 106664310
2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid
CID 166769451
1-(2-hydroxyethoxy)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 83224896
2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid
CID 165457650
1-(2-methoxyethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 82237677
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114
methyl 1-(ethylamino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 60787698

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid?
The IUPAC name of 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid (CID 165457232) is 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid is CNOC1(CC(=O)O)CC(C)CC(C)(C)C1.
What is the InChIKey of 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid?
The InChIKey is BRNZZBXSMVNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-5-11(2,3)8-12(6-9,16-13-4)7-10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid?
2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid has a molecular weight of 229.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid is sourced from PubChem (CID 165457232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).