3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid

C12H21NO2 — CID 103234001

IUPAC3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCC(C)CC1
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-10(2)7-12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyIQUDFKHZLCLKFF-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.19
Rot. Bonds4

About 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid

3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103234001) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID103234001
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCC(C)CC1
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-10(2)7-12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyIQUDFKHZLCLKFF-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (CID 103234001) is 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is CC(=CC(=O)O)CNC1CCC(C)CC1.
What is the InChIKey of 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is IQUDFKHZLCLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-10(2)7-12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103234001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).