butyl 3-butyliminobutanoate

C12H23NO2 — CID 19796792

IUPACbutyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C12H23NO2/c1-4-6-8-13-11(3)10-12(14)15-9-7-5-2/h4-10H2,1-3H3/b13-11+
InChIKeyAVTIYWXKDJIRRV-ACCUITESSA-N
MW213.32 g/mol
LogP2.98
Rot. Bonds8

About butyl 3-butyliminobutanoate

butyl 3-butyliminobutanoate (PubChem CID 19796792) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butyl 3-butyliminobutanoate.

Molecular Properties

Compound Namebutyl 3-butyliminobutanoate
PubChem CID19796792
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C12H23NO2/c1-4-6-8-13-11(3)10-12(14)15-9-7-5-2/h4-10H2,1-3H3/b13-11+
InChIKeyAVTIYWXKDJIRRV-ACCUITESSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.98
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-butyliminobutanoate 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-butyliminobutanoate?
The IUPAC name of butyl 3-butyliminobutanoate (CID 19796792) is butyl 3-butyliminobutanoate.
What is the SMILES notation for butyl 3-butyliminobutanoate?
The canonical SMILES for butyl 3-butyliminobutanoate is CCCC/N=C(\C)CC(=O)OCCCC.
What is the InChIKey of butyl 3-butyliminobutanoate?
The InChIKey is AVTIYWXKDJIRRV-ACCUITESSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-8-13-11(3)10-12(14)15-9-7-5-2/h4-10H2,1-3H3/b13-11+.
What are the key properties of butyl 3-butyliminobutanoate?
butyl 3-butyliminobutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butyliminobutanoate is sourced from PubChem (CID 19796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).