butyl 3-cyclohexyliminobutanoate

C14H25NO2 — CID 19796781

IUPACbutyl 3-cyclohexyliminobutanoate
SMILESCCCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C14H25NO2/c1-3-4-10-17-14(16)11-12(2)15-13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/b15-12+
InChIKeyQMNZJOTWCNRGFD-NTCAYCPXSA-N
MW239.36 g/mol
LogP3.51
Rot. Bonds6

About butyl 3-cyclohexyliminobutanoate

butyl 3-cyclohexyliminobutanoate (PubChem CID 19796781) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is butyl 3-cyclohexyliminobutanoate.

Molecular Properties

Compound Namebutyl 3-cyclohexyliminobutanoate
PubChem CID19796781
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namebutyl 3-cyclohexyliminobutanoate
SMILESCCCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C14H25NO2/c1-3-4-10-17-14(16)11-12(2)15-13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/b15-12+
InChIKeyQMNZJOTWCNRGFD-NTCAYCPXSA-N
XLogP3.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-cyclohexyliminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-cyclohexyliminobutanoate?
The IUPAC name of butyl 3-cyclohexyliminobutanoate (CID 19796781) is butyl 3-cyclohexyliminobutanoate.
What is the SMILES notation for butyl 3-cyclohexyliminobutanoate?
The canonical SMILES for butyl 3-cyclohexyliminobutanoate is CCCCOC(=O)C/C(C)=N/C1CCCCC1.
What is the InChIKey of butyl 3-cyclohexyliminobutanoate?
The InChIKey is QMNZJOTWCNRGFD-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-4-10-17-14(16)11-12(2)15-13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/b15-12+.
What are the key properties of butyl 3-cyclohexyliminobutanoate?
butyl 3-cyclohexyliminobutanoate has a molecular weight of 239.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-cyclohexyliminobutanoate is sourced from PubChem (CID 19796781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).