(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene

C20H35N — CID 22811543

IUPAC(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCC(CC)C1C/C=C/CC/C=C/CC(CC)(CC)/C=N/1
InChIInChI=1S/C20H35N/c1-5-18(6-2)19-15-13-11-9-10-12-14-16-20(7-3,8-4)17-21-19/h11-14,17-19H,5-10,15-16H2,1-4H3/b13-11+,14-12+,21-17+
InChIKeyXLRULVHCDYONHI-ZUKCIGKRSA-N
MW289.51 g/mol
LogP6.35
Rot. Bonds5

About (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene

(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 22811543) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
PubChem CID22811543
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCC(CC)C1C/C=C/CC/C=C/CC(CC)(CC)/C=N/1
InChIInChI=1S/C20H35N/c1-5-18(6-2)19-15-13-11-9-10-12-14-16-20(7-3,8-4)17-21-19/h11-14,17-19H,5-10,15-16H2,1-4H3/b13-11+,14-12+,21-17+
InChIKeyXLRULVHCDYONHI-ZUKCIGKRSA-N
XLogP6.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.35
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)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene (CID 22811543) is (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene is CCC(CC)C1C/C=C/CC/C=C/CC(CC)(CC)/C=N/1.
What is the InChIKey of (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is XLRULVHCDYONHI-ZUKCIGKRSA-N. The full InChI is InChI=1S/C20H35N/c1-5-18(6-2)19-15-13-11-9-10-12-14-16-20(7-3,8-4)17-21-19/h11-14,17-19H,5-10,15-16H2,1-4H3/b13-11+,14-12+,21-17+.
What are the key properties of (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene?
(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene has a molecular weight of 289.51 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 22811543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).