4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid

C14H25NO2 — CID 103240089

IUPAC4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-2-13(14(16)17)9-11-15-10-8-12-6-4-3-5-7-12/h9,12,15H,2-8,10-11H2,1H3,(H,16,17)
InChIKeyUQHAVLFJAHOFSE-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.97
Rot. Bonds7

About 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid

4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid (PubChem CID 103240089) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
PubChem CID103240089
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-2-13(14(16)17)9-11-15-10-8-12-6-4-3-5-7-12/h9,12,15H,2-8,10-11H2,1H3,(H,16,17)
InChIKeyUQHAVLFJAHOFSE-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
CID 103235504
4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
CID 77124811
butyl 2-(2-cyclohexylethylamino)acetate
CID 54932803
3-(2-cyclohexylethylamino)-N-ethylpropanamide
CID 62324401
4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
CID 103261099
N-butyl-2-(2-cyclohexylethylamino)acetamide
CID 60976119
2-cyclononyl-N-(cyclononylmethyl)ethanamine
CID 91347612
N-(2-cyclohexylethyl)butan-1-amine;hydrochloride
CID 57440786
2-(2-cyclohexylethylamino)hexanoic acid
CID 103240091
1-cyclohexyl-5,5-dimethylhexane-2,4-dione
CID 14227231

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid (CID 103240089) is 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid is CCC(=CCNCCC1CCCCC1)C(=O)O.
What is the InChIKey of 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The InChIKey is UQHAVLFJAHOFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-2-13(14(16)17)9-11-15-10-8-12-6-4-3-5-7-12/h9,12,15H,2-8,10-11H2,1H3,(H,16,17).
What are the key properties of 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).