(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene

C17H27N — CID 70505819

IUPAC(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC=CC(C)C1C/C=C/CC/C=C/CC(C)/C=N/1
InChIInChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7+,10-8+,11-4?,18-14+
InChIKeyMICKYOBSRYQTBZ-BMDADPISSA-N
MW245.41 g/mol
LogP4.96
Rot. Bonds2

About (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene

(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 70505819) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
PubChem CID70505819
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC=CC(C)C1C/C=C/CC/C=C/CC(C)/C=N/1
InChIInChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7+,10-8+,11-4?,18-14+
InChIKeyMICKYOBSRYQTBZ-BMDADPISSA-N
XLogP4.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.96
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-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene (CID 70505819) is (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene is CC=CC(C)C1C/C=C/CC/C=C/CC(C)/C=N/1.
What is the InChIKey of (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is MICKYOBSRYQTBZ-BMDADPISSA-N. The full InChI is InChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7+,10-8+,11-4?,18-14+.
What are the key properties of (4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene has a molecular weight of 245.41 g/mol, XLogP of 4.96, 2 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-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 70505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).