(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene

C20H35N — CID 22811540

IUPAC(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
SMILESCCCC(C)C1C/C=C/CC/C=C/CC(C)(CCC)/C=N/1
InChIInChI=1S/C20H35N/c1-5-13-18(3)19-14-11-9-7-8-10-12-16-20(4,15-6-2)17-21-19/h9-12,17-19H,5-8,13-16H2,1-4H3/b11-9+,12-10+,21-17+
InChIKeyFJVNSBUBZGDABL-UDHPBDKWSA-N
MW289.51 g/mol
LogP6.35
Rot. Bonds5

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

(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene (PubChem CID 22811540) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
PubChem CID22811540
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
SMILESCCCC(C)C1C/C=C/CC/C=C/CC(C)(CCC)/C=N/1
InChIInChI=1S/C20H35N/c1-5-13-18(3)19-14-11-9-7-8-10-12-16-20(4,15-6-2)17-21-19/h9-12,17-19H,5-8,13-16H2,1-4H3/b11-9+,12-10+,21-17+
InChIKeyFJVNSBUBZGDABL-UDHPBDKWSA-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-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene (CID 22811540) is (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene is CCCC(C)C1C/C=C/CC/C=C/CC(C)(CCC)/C=N/1.
What is the InChIKey of (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is FJVNSBUBZGDABL-UDHPBDKWSA-N. The full InChI is InChI=1S/C20H35N/c1-5-13-18(3)19-14-11-9-7-8-10-12-16-20(4,15-6-2)17-21-19/h9-12,17-19H,5-8,13-16H2,1-4H3/b11-9+,12-10+,21-17+.
What are the key properties of (4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene?
(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-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-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 22811540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).