pentyl 3-pentyliminobutanoate

C14H27NO2 — CID 19796794

IUPACpentyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OCCCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-15-13(3)12-14(16)17-11-9-7-5-2/h4-12H2,1-3H3/b15-13+
InChIKeyDCZOUVJJHFXCAJ-FYWRMAATSA-N
MW241.37 g/mol
LogP3.76
Rot. Bonds10

About pentyl 3-pentyliminobutanoate

pentyl 3-pentyliminobutanoate (PubChem CID 19796794) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is pentyl 3-pentyliminobutanoate.

Molecular Properties

Compound Namepentyl 3-pentyliminobutanoate
PubChem CID19796794
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namepentyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OCCCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-15-13(3)12-14(16)17-11-9-7-5-2/h4-12H2,1-3H3/b15-13+
InChIKeyDCZOUVJJHFXCAJ-FYWRMAATSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.76
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-pentyliminobutanoate?
The IUPAC name of pentyl 3-pentyliminobutanoate (CID 19796794) is pentyl 3-pentyliminobutanoate.
What is the SMILES notation for pentyl 3-pentyliminobutanoate?
The canonical SMILES for pentyl 3-pentyliminobutanoate is CCCCC/N=C(\C)CC(=O)OCCCCC.
What is the InChIKey of pentyl 3-pentyliminobutanoate?
The InChIKey is DCZOUVJJHFXCAJ-FYWRMAATSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-10-15-13(3)12-14(16)17-11-9-7-5-2/h4-12H2,1-3H3/b15-13+.
What are the key properties of pentyl 3-pentyliminobutanoate?
pentyl 3-pentyliminobutanoate has a molecular weight of 241.37 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-pentyliminobutanoate is sourced from PubChem (CID 19796794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).