pentyl 3-butyliminobutanoate

C13H25NO2 — CID 19796778

IUPACpentyl 3-butyliminobutanoate
SMILESCCCCCOC(=O)C/C(C)=N/CCCC
InChIInChI=1S/C13H25NO2/c1-4-6-8-10-16-13(15)11-12(3)14-9-7-5-2/h4-11H2,1-3H3/b14-12+
InChIKeyXXWPQNMEPZJGPY-WYMLVPIESA-N
MW227.35 g/mol
LogP3.37
Rot. Bonds9

About pentyl 3-butyliminobutanoate

pentyl 3-butyliminobutanoate (PubChem CID 19796778) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is pentyl 3-butyliminobutanoate.

Molecular Properties

Compound Namepentyl 3-butyliminobutanoate
PubChem CID19796778
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namepentyl 3-butyliminobutanoate
SMILESCCCCCOC(=O)C/C(C)=N/CCCC
InChIInChI=1S/C13H25NO2/c1-4-6-8-10-16-13(15)11-12(3)14-9-7-5-2/h4-11H2,1-3H3/b14-12+
InChIKeyXXWPQNMEPZJGPY-WYMLVPIESA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-butyliminobutanoate?
The IUPAC name of pentyl 3-butyliminobutanoate (CID 19796778) is pentyl 3-butyliminobutanoate.
What is the SMILES notation for pentyl 3-butyliminobutanoate?
The canonical SMILES for pentyl 3-butyliminobutanoate is CCCCCOC(=O)C/C(C)=N/CCCC.
What is the InChIKey of pentyl 3-butyliminobutanoate?
The InChIKey is XXWPQNMEPZJGPY-WYMLVPIESA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-8-10-16-13(15)11-12(3)14-9-7-5-2/h4-11H2,1-3H3/b14-12+.
What are the key properties of pentyl 3-butyliminobutanoate?
pentyl 3-butyliminobutanoate has a molecular weight of 227.35 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-butyliminobutanoate is sourced from PubChem (CID 19796778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).