(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid

C13H23NO2 — CID 62343533

IUPAC(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid
SMILESCCC1CCC(N(C)C/C=C/C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-3-11-6-8-12(9-7-11)14(2)10-4-5-13(15)16/h4-5,11-12H,3,6-10H2,1-2H3,(H,15,16)/b5-4+
InChIKeyGDLWHZYQZKNZHJ-SNAWJCMRSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds5

About (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid

(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid (PubChem CID 62343533) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid
PubChem CID62343533
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid
SMILESCCC1CCC(N(C)C/C=C/C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-3-11-6-8-12(9-7-11)14(2)10-4-5-13(15)16/h4-5,11-12H,3,6-10H2,1-2H3,(H,15,16)/b5-4+
InChIKeyGDLWHZYQZKNZHJ-SNAWJCMRSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[(4-ethylcyclohexyl)-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

Related Compounds

(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine
CID 21292212
(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 43579793
(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid
CID 54875848
(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 54875957
(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid
CID 54907809
4-[Methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 61447973
(E)-4-(2,3-dimethylpiperidin-1-yl)but-2-enoic acid
CID 62341965
(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid
CID 62342336
(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid
CID 62342923
(E)-4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
CID 62342929
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
(E)-4-(2-cyclopentylpyrrolidin-1-yl)but-2-enoic acid
CID 62344139

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid (CID 62343533) is (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid is CCC1CCC(N(C)C/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid?
The InChIKey is GDLWHZYQZKNZHJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-11-6-8-12(9-7-11)14(2)10-4-5-13(15)16/h4-5,11-12H,3,6-10H2,1-2H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid?
(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid is sourced from PubChem (CID 62343533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).