(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid

C12H19NO3 — CID 82239004

IUPAC(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCCC1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZUCLMIDNKOBYNI-BQYQJAHWSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds4

About (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 82239004) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID82239004
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCCC1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZUCLMIDNKOBYNI-BQYQJAHWSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
CID 54962888
acetic acid;ethylcyclopropane
CID 175213909
3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898215
(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid
CID 103240771
1-amino-3-(4-ethylcyclohexyl)urea
CID 61468290
N-(4-ethylcyclohexyl)-2-hydrazinyl-2-oxoacetamide
CID 61468289
N-(4-ethylcyclohexyl)-2-hydroxy-2-methylpropanamide
CID 103429662
1-cyclopropyl-3-[(4-ethylcyclohexyl)methyl]urea
CID 115590484
4-chloro-N-(4-ethylcyclohexyl)butanamide
CID 63308231
2-[2-[(4-ethylcyclohexyl)amino]-2-oxoethoxy]acetic acid
CID 60706988
(1S)-N-(4-ethylcyclohexyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 58817605
N-(4-ethylcyclohexyl)-2-methoxypropanamide
CID 115588230

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 82239004) is (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid is CCC1CCC(NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZUCLMIDNKOBYNI-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/b8-7+.
What are the key properties of (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82239004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).