(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene

C15H25N — CID 22811539

IUPAC(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
SMILESCCC1C/C=C/CC/C=C/CC(C)(C)/C=N/1
InChIInChI=1S/C15H25N/c1-4-14-11-9-7-5-6-8-10-12-15(2,3)13-16-14/h7-10,13-14H,4-6,11-12H2,1-3H3/b9-7+,10-8+,16-13+
InChIKeyCWCXAMOCZPXDPA-KWQBWXQESA-N
MW219.37 g/mol
LogP4.55
Rot. Bonds1

About (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene

(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene (PubChem CID 22811539) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
PubChem CID22811539
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
SMILESCCC1C/C=C/CC/C=C/CC(C)(C)/C=N/1
InChIInChI=1S/C15H25N/c1-4-14-11-9-7-5-6-8-10-12-15(2,3)13-16-14/h7-10,13-14H,4-6,11-12H2,1-3H3/b9-7+,10-8+,16-13+
InChIKeyCWCXAMOCZPXDPA-KWQBWXQESA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene (CID 22811539) is (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene is CCC1C/C=C/CC/C=C/CC(C)(C)/C=N/1.
What is the InChIKey of (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is CWCXAMOCZPXDPA-KWQBWXQESA-N. The full InChI is InChI=1S/C15H25N/c1-4-14-11-9-7-5-6-8-10-12-15(2,3)13-16-14/h7-10,13-14H,4-6,11-12H2,1-3H3/b9-7+,10-8+,16-13+.
What are the key properties of (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene?
(4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene has a molecular weight of 219.37 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-2-ethyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 22811539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).