[(E)-cyclononylmethylideneamino] acetate

C12H21NO2 — CID 87078675

IUPAC[(E)-cyclononylmethylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCCCCCC1
InChIInChI=1S/C12H21NO2/c1-11(14)15-13-10-12-8-6-4-2-3-5-7-9-12/h10,12H,2-9H2,1H3/b13-10+
InChIKeyHGUGKKNEZOBICA-JLHYYAGUSA-N
MW211.30 g/mol
LogP3.29
Rot. Bonds2

About [(E)-cyclononylmethylideneamino] acetate

[(E)-cyclononylmethylideneamino] acetate (PubChem CID 87078675) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [(E)-cyclononylmethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-cyclononylmethylideneamino] acetate
PubChem CID87078675
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[(E)-cyclononylmethylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCCCCCCC1
InChIInChI=1S/C12H21NO2/c1-11(14)15-13-10-12-8-6-4-2-3-5-7-9-12/h10,12H,2-9H2,1H3/b13-10+
InChIKeyHGUGKKNEZOBICA-JLHYYAGUSA-N
XLogP3.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-cyclononylmethylideneamino] acetate?
The IUPAC name of [(E)-cyclononylmethylideneamino] acetate (CID 87078675) is [(E)-cyclononylmethylideneamino] acetate.
What is the SMILES notation for [(E)-cyclononylmethylideneamino] acetate?
The canonical SMILES for [(E)-cyclononylmethylideneamino] acetate is CC(=O)O/N=C/C1CCCCCCCC1.
What is the InChIKey of [(E)-cyclononylmethylideneamino] acetate?
The InChIKey is HGUGKKNEZOBICA-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(14)15-13-10-12-8-6-4-2-3-5-7-9-12/h10,12H,2-9H2,1H3/b13-10+.
What are the key properties of [(E)-cyclononylmethylideneamino] acetate?
[(E)-cyclononylmethylideneamino] acetate has a molecular weight of 211.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-cyclononylmethylideneamino] acetate is sourced from PubChem (CID 87078675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).