5-methyl-6-(methylamino)hex-2-enoic acid

C8H15NO2 — CID 54034780

IUPAC5-methyl-6-(methylamino)hex-2-enoic acid
SMILESCNCC(C)CC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-7(6-9-2)4-3-5-8(10)11/h3,5,7,9H,4,6H2,1-2H3,(H,10,11)
InChIKeyLIDJISMNRSEYJB-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.87
Rot. Bonds5

About 5-methyl-6-(methylamino)hex-2-enoic acid

5-methyl-6-(methylamino)hex-2-enoic acid (PubChem CID 54034780) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 5-methyl-6-(methylamino)hex-2-enoic acid.

Molecular Properties

Compound Name5-methyl-6-(methylamino)hex-2-enoic acid
PubChem CID54034780
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name5-methyl-6-(methylamino)hex-2-enoic acid
SMILESCNCC(C)CC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-7(6-9-2)4-3-5-8(10)11/h3,5,7,9H,4,6H2,1-2H3,(H,10,11)
InChIKeyLIDJISMNRSEYJB-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-6-(methylamino)hex-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 5-methyl-6-(methylamino)hex-2-enoic acid?
The IUPAC name of 5-methyl-6-(methylamino)hex-2-enoic acid (CID 54034780) is 5-methyl-6-(methylamino)hex-2-enoic acid.
What is the SMILES notation for 5-methyl-6-(methylamino)hex-2-enoic acid?
The canonical SMILES for 5-methyl-6-(methylamino)hex-2-enoic acid is CNCC(C)CC=CC(=O)O.
What is the InChIKey of 5-methyl-6-(methylamino)hex-2-enoic acid?
The InChIKey is LIDJISMNRSEYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(6-9-2)4-3-5-8(10)11/h3,5,7,9H,4,6H2,1-2H3,(H,10,11).
What are the key properties of 5-methyl-6-(methylamino)hex-2-enoic acid?
5-methyl-6-(methylamino)hex-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(methylamino)hex-2-enoic acid is sourced from PubChem (CID 54034780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).