4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid

C13H21NO3 — CID 54962888

IUPAC4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
SMILESCCCC1CCC(NC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXRAMSEAVRMAASC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds5

About 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid

4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid (PubChem CID 54962888) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
PubChem CID54962888
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
SMILESCCCC1CCC(NC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXRAMSEAVRMAASC-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[(4-propylcyclohexyl)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 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid (CID 54962888) is 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid is CCCC1CCC(NC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is XRAMSEAVRMAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid?
4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 54962888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).