butyl 3-pentyliminobutanoate

C13H25NO2 — CID 19796789

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

About butyl 3-pentyliminobutanoate

butyl 3-pentyliminobutanoate (PubChem CID 19796789) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is butyl 3-pentyliminobutanoate.

Molecular Properties

Compound Namebutyl 3-pentyliminobutanoate
PubChem CID19796789
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namebutyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C13H25NO2/c1-4-6-8-9-14-12(3)11-13(15)16-10-7-5-2/h4-11H2,1-3H3/b14-12+
InChIKeyRFKKNMBCWRSARB-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 butyl 3-pentyliminobutanoate?
The IUPAC name of butyl 3-pentyliminobutanoate (CID 19796789) is butyl 3-pentyliminobutanoate.
What is the SMILES notation for butyl 3-pentyliminobutanoate?
The canonical SMILES for butyl 3-pentyliminobutanoate is CCCCC/N=C(\C)CC(=O)OCCCC.
What is the InChIKey of butyl 3-pentyliminobutanoate?
The InChIKey is RFKKNMBCWRSARB-WYMLVPIESA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-8-9-14-12(3)11-13(15)16-10-7-5-2/h4-11H2,1-3H3/b14-12+.
What are the key properties of butyl 3-pentyliminobutanoate?
butyl 3-pentyliminobutanoate 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 butyl 3-pentyliminobutanoate is sourced from PubChem (CID 19796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).