2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene

C16H25N — CID 70585416

IUPAC2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene
SMILESCC=CC(C)/C1=N\CCC=CCCC=CCC1
InChIInChI=1S/C16H25N/c1-3-12-15(2)16-13-10-8-6-4-5-7-9-11-14-17-16/h3,6-9,12,15H,4-5,10-11,13-14H2,1-2H3/b8-6?,9-7?,12-3?,17-16-
InChIKeyXJWIWEAWGNBYLR-ODQQPJOOSA-N
MW231.38 g/mol
LogP4.72
Rot. Bonds2

About 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene

2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene (PubChem CID 70585416) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene
PubChem CID70585416
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene
SMILESCC=CC(C)/C1=N\CCC=CCCC=CCC1
InChIInChI=1S/C16H25N/c1-3-12-15(2)16-13-10-8-6-4-5-7-9-11-14-17-16/h3,6-9,12,15H,4-5,10-11,13-14H2,1-2H3/b8-6?,9-7?,12-3?,17-16-
InChIKeyXJWIWEAWGNBYLR-ODQQPJOOSA-N
XLogP4.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.72
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 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene?
The IUPAC name of 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene (CID 70585416) is 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene is CC=CC(C)/C1=N\CCC=CCCC=CCC1.
What is the InChIKey of 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene?
The InChIKey is XJWIWEAWGNBYLR-ODQQPJOOSA-N. The full InChI is InChI=1S/C16H25N/c1-3-12-15(2)16-13-10-8-6-4-5-7-9-11-14-17-16/h3,6-9,12,15H,4-5,10-11,13-14H2,1-2H3/b8-6?,9-7?,12-3?,17-16-.
What are the key properties of 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene?
2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene has a molecular weight of 231.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-en-2-yl-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 70585416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).