2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid

C13H23NO3 — CID 102632689

IUPAC2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-10(13(16)17)8-9-14(2)11-6-4-5-7-12(11)15/h8,11-12,15H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyWDISNEBBVGJHKQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.64
Rot. Bonds5

About 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid

2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid (PubChem CID 102632689) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
PubChem CID102632689
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-10(13(16)17)8-9-14(2)11-6-4-5-7-12(11)15/h8,11-12,15H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyWDISNEBBVGJHKQ-UHFFFAOYSA-N
XLogP1.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]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 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid (CID 102632689) is 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid is CCC(=CCN(C)C1CCCCC1O)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The InChIKey is WDISNEBBVGJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-10(13(16)17)8-9-14(2)11-6-4-5-7-12(11)15/h8,11-12,15H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid is sourced from PubChem (CID 102632689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).