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

C12H21NO2 — CID 76940823

IUPAC4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC1CCCCC1N(C)CC=CC(=O)O
InChIInChI=1S/C12H21NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,14,15)
InChIKeyBQXTUMXWZPYRAK-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds4

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

4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 76940823) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID76940823
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC1CCCCC1N(C)CC=CC(=O)O
InChIInChI=1S/C12H21NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,14,15)
InChIKeyBQXTUMXWZPYRAK-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid (CID 76940823) is 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid is CC1CCCCC1N(C)CC=CC(=O)O.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is BQXTUMXWZPYRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid?
4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).