propyl 3-hexyliminobutanoate

C13H25NO2 — CID 19796807

IUPACpropyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C13H25NO2/c1-4-6-7-8-9-14-12(3)11-13(15)16-10-5-2/h4-11H2,1-3H3/b14-12+
InChIKeyVERXVFWFIWVQSD-WYMLVPIESA-N
MW227.35 g/mol
LogP3.37
Rot. Bonds9

About propyl 3-hexyliminobutanoate

propyl 3-hexyliminobutanoate (PubChem CID 19796807) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is propyl 3-hexyliminobutanoate.

Molecular Properties

Compound Namepropyl 3-hexyliminobutanoate
PubChem CID19796807
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namepropyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C13H25NO2/c1-4-6-7-8-9-14-12(3)11-13(15)16-10-5-2/h4-11H2,1-3H3/b14-12+
InChIKeyVERXVFWFIWVQSD-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 propyl 3-hexyliminobutanoate?
The IUPAC name of propyl 3-hexyliminobutanoate (CID 19796807) is propyl 3-hexyliminobutanoate.
What is the SMILES notation for propyl 3-hexyliminobutanoate?
The canonical SMILES for propyl 3-hexyliminobutanoate is CCCCCC/N=C(\C)CC(=O)OCCC.
What is the InChIKey of propyl 3-hexyliminobutanoate?
The InChIKey is VERXVFWFIWVQSD-WYMLVPIESA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-7-8-9-14-12(3)11-13(15)16-10-5-2/h4-11H2,1-3H3/b14-12+.
What are the key properties of propyl 3-hexyliminobutanoate?
propyl 3-hexyliminobutanoate 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 propyl 3-hexyliminobutanoate is sourced from PubChem (CID 19796807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).