(7-amino-4-iminoheptyl) butanoate

C11H22N2O2 — CID 174574670

IUPAC(7-amino-4-iminoheptyl) butanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCC
InChIInChI=1S/C11H22N2O2/c1-2-5-11(14)15-9-4-7-10(13)6-3-8-12/h13H,2-9,12H2,1H3/b13-10+
InChIKeyGSJPLTUTRDUBNC-JLHYYAGUSA-N
MW214.31 g/mol
LogP1.87
Rot. Bonds9

About (7-amino-4-iminoheptyl) butanoate

(7-amino-4-iminoheptyl) butanoate (PubChem CID 174574670) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) butanoate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) butanoate
PubChem CID174574670
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(7-amino-4-iminoheptyl) butanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCC
InChIInChI=1S/C11H22N2O2/c1-2-5-11(14)15-9-4-7-10(13)6-3-8-12/h13H,2-9,12H2,1H3/b13-10+
InChIKeyGSJPLTUTRDUBNC-JLHYYAGUSA-N
XLogP1.87
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (7-amino-4-iminoheptyl) butanoate?
The IUPAC name of (7-amino-4-iminoheptyl) butanoate (CID 174574670) is (7-amino-4-iminoheptyl) butanoate.
What is the SMILES notation for (7-amino-4-iminoheptyl) butanoate?
The canonical SMILES for (7-amino-4-iminoheptyl) butanoate is [H]/N=C(\CCCN)CCCOC(=O)CCC.
What is the InChIKey of (7-amino-4-iminoheptyl) butanoate?
The InChIKey is GSJPLTUTRDUBNC-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-2-5-11(14)15-9-4-7-10(13)6-3-8-12/h13H,2-9,12H2,1H3/b13-10+.
What are the key properties of (7-amino-4-iminoheptyl) butanoate?
(7-amino-4-iminoheptyl) butanoate has a molecular weight of 214.31 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) butanoate is sourced from PubChem (CID 174574670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).