butyl 3-hexyliminobutanoate

C14H27NO2 — CID 19796786

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

About butyl 3-hexyliminobutanoate

butyl 3-hexyliminobutanoate (PubChem CID 19796786) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is butyl 3-hexyliminobutanoate.

Molecular Properties

Compound Namebutyl 3-hexyliminobutanoate
PubChem CID19796786
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namebutyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-9-10-15-13(3)12-14(16)17-11-7-5-2/h4-12H2,1-3H3/b15-13+
InChIKeyYJDGLHLKEHDDIZ-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 butyl 3-hexyliminobutanoate?
The IUPAC name of butyl 3-hexyliminobutanoate (CID 19796786) is butyl 3-hexyliminobutanoate.
What is the SMILES notation for butyl 3-hexyliminobutanoate?
The canonical SMILES for butyl 3-hexyliminobutanoate is CCCCCC/N=C(\C)CC(=O)OCCCC.
What is the InChIKey of butyl 3-hexyliminobutanoate?
The InChIKey is YJDGLHLKEHDDIZ-FYWRMAATSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-9-10-15-13(3)12-14(16)17-11-7-5-2/h4-12H2,1-3H3/b15-13+.
What are the key properties of butyl 3-hexyliminobutanoate?
butyl 3-hexyliminobutanoate 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 butyl 3-hexyliminobutanoate is sourced from PubChem (CID 19796786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).