[(E)-5-cyanooctan-2-ylideneamino] acetate

C11H18N2O2 — CID 118511473

IUPAC[(E)-5-cyanooctan-2-ylideneamino] acetate
SMILESCCCC(C#N)CC/C(C)=N/OC(C)=O
InChIInChI=1S/C11H18N2O2/c1-4-5-11(8-12)7-6-9(2)13-15-10(3)14/h11H,4-7H2,1-3H3/b13-9+
InChIKeyKILSXEIZUIYGOB-UKTHLTGXSA-N
MW210.28 g/mol
LogP2.65
Rot. Bonds6

About [(E)-5-cyanooctan-2-ylideneamino] acetate

[(E)-5-cyanooctan-2-ylideneamino] acetate (PubChem CID 118511473) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is [(E)-5-cyanooctan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-5-cyanooctan-2-ylideneamino] acetate
PubChem CID118511473
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name[(E)-5-cyanooctan-2-ylideneamino] acetate
SMILESCCCC(C#N)CC/C(C)=N/OC(C)=O
InChIInChI=1S/C11H18N2O2/c1-4-5-11(8-12)7-6-9(2)13-15-10(3)14/h11H,4-7H2,1-3H3/b13-9+
InChIKeyKILSXEIZUIYGOB-UKTHLTGXSA-N
XLogP2.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.65
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 [(E)-5-cyanooctan-2-ylideneamino] acetate?
The IUPAC name of [(E)-5-cyanooctan-2-ylideneamino] acetate (CID 118511473) is [(E)-5-cyanooctan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-5-cyanooctan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-5-cyanooctan-2-ylideneamino] acetate is CCCC(C#N)CC/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-5-cyanooctan-2-ylideneamino] acetate?
The InChIKey is KILSXEIZUIYGOB-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-11(8-12)7-6-9(2)13-15-10(3)14/h11H,4-7H2,1-3H3/b13-9+.
What are the key properties of [(E)-5-cyanooctan-2-ylideneamino] acetate?
[(E)-5-cyanooctan-2-ylideneamino] acetate has a molecular weight of 210.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyanooctan-2-ylideneamino] acetate is sourced from PubChem (CID 118511473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).