3-cyclohexylimino-2-ethylbutanoic acid

C12H21NO2 — CID 23175589

IUPAC3-cyclohexylimino-2-ethylbutanoic acid
SMILESCCC(C(=O)O)/C(C)=N/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-11(12(14)15)9(2)13-10-7-5-4-6-8-10/h10-11H,3-8H2,1-2H3,(H,14,15)/b13-9+
InChIKeyQWNNAWDJEZLNQU-UKTHLTGXSA-N
MW211.30 g/mol
LogP2.89
Rot. Bonds4

About 3-cyclohexylimino-2-ethylbutanoic acid

3-cyclohexylimino-2-ethylbutanoic acid (PubChem CID 23175589) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-cyclohexylimino-2-ethylbutanoic acid.

Molecular Properties

Compound Name3-cyclohexylimino-2-ethylbutanoic acid
PubChem CID23175589
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-cyclohexylimino-2-ethylbutanoic acid
SMILESCCC(C(=O)O)/C(C)=N/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-11(12(14)15)9(2)13-10-7-5-4-6-8-10/h10-11H,3-8H2,1-2H3,(H,14,15)/b13-9+
InChIKeyQWNNAWDJEZLNQU-UKTHLTGXSA-N
XLogP2.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Methylcyclohexylidene)amino]butanoic acid
CID 76327245
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
2-(N-cyclohexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175557
2-Ethyl-3-hexyliminobutanoic acid
CID 23175565
3-Cyclohexyliminobutanoic acid
CID 23175571
2-(N-cyclohexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175575
3-Cyclohexylimino-2-methylbutanoic acid
CID 23175583
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175591
3-Butylimino-2-methylbutanoic acid
CID 23175595
2-Methyl-3-pentyliminobutanoic acid
CID 23175599
3-Hexylimino-2-methylbutanoic acid
CID 23175607
3-Hexyliminobutanoic acid
CID 23175609

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylimino-2-ethylbutanoic acid?
The IUPAC name of 3-cyclohexylimino-2-ethylbutanoic acid (CID 23175589) is 3-cyclohexylimino-2-ethylbutanoic acid.
What is the SMILES notation for 3-cyclohexylimino-2-ethylbutanoic acid?
The canonical SMILES for 3-cyclohexylimino-2-ethylbutanoic acid is CCC(C(=O)O)/C(C)=N/C1CCCCC1.
What is the InChIKey of 3-cyclohexylimino-2-ethylbutanoic acid?
The InChIKey is QWNNAWDJEZLNQU-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-11(12(14)15)9(2)13-10-7-5-4-6-8-10/h10-11H,3-8H2,1-2H3,(H,14,15)/b13-9+.
What are the key properties of 3-cyclohexylimino-2-ethylbutanoic acid?
3-cyclohexylimino-2-ethylbutanoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylimino-2-ethylbutanoic acid is sourced from PubChem (CID 23175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).