4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H23NO3 — CID 76991351

IUPAC4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC1CCCCC1
InChIInChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-8-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNQYCJKFFSBZPCS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds5

About 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991351) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991351
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC1CCCCC1
InChIInChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-8-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNQYCJKFFSBZPCS-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-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

4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114136263
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
N-(2-cyclohexylethyl)prop-1-en-2-amine
CID 143355441
N-(2-cyclohexylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195699
4-(2-cyclohexylethylamino)-4-oxobutanoic acid
CID 60919559
3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
CID 115189528
2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid
CID 115186283
3-(2-cyclobutylethyl)-1,1-dimethylurea
CID 115687259
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
1-(2-cyclohexylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 86811886
N-(2-cyclohexylethyl)-3-(ethylamino)-2-methylpropanamide
CID 62853087
2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
CID 76991514

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991351) is 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NQYCJKFFSBZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-8-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).