[(3-cyanocyclododecylidene)amino] acetate

C15H24N2O2 — CID 118511524

IUPAC[(3-cyanocyclododecylidene)amino] acetate
SMILESCC(=O)ON=C1CCCCCCCCCC(C#N)C1
InChIInChI=1S/C15H24N2O2/c1-13(18)19-17-15-10-8-6-4-2-3-5-7-9-14(11-15)12-16/h14H,2-11H2,1H3
InChIKeyAXGOMTWCYGMZIK-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.96
Rot. Bonds1

About [(3-cyanocyclododecylidene)amino] acetate

[(3-cyanocyclododecylidene)amino] acetate (PubChem CID 118511524) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(3-cyanocyclododecylidene)amino] acetate.

Molecular Properties

Compound Name[(3-cyanocyclododecylidene)amino] acetate
PubChem CID118511524
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[(3-cyanocyclododecylidene)amino] acetate
SMILESCC(=O)ON=C1CCCCCCCCCC(C#N)C1
InChIInChI=1S/C15H24N2O2/c1-13(18)19-17-15-10-8-6-4-2-3-5-7-9-14(11-15)12-16/h14H,2-11H2,1H3
InChIKeyAXGOMTWCYGMZIK-UHFFFAOYSA-N
XLogP3.96
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3-cyanocyclododecylidene)amino] acetate?
The IUPAC name of [(3-cyanocyclododecylidene)amino] acetate (CID 118511524) is [(3-cyanocyclododecylidene)amino] acetate.
What is the SMILES notation for [(3-cyanocyclododecylidene)amino] acetate?
The canonical SMILES for [(3-cyanocyclododecylidene)amino] acetate is CC(=O)ON=C1CCCCCCCCCC(C#N)C1.
What is the InChIKey of [(3-cyanocyclododecylidene)amino] acetate?
The InChIKey is AXGOMTWCYGMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-13(18)19-17-15-10-8-6-4-2-3-5-7-9-14(11-15)12-16/h14H,2-11H2,1H3.
What are the key properties of [(3-cyanocyclododecylidene)amino] acetate?
[(3-cyanocyclododecylidene)amino] acetate has a molecular weight of 264.37 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyanocyclododecylidene)amino] acetate is sourced from PubChem (CID 118511524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).