1-butyl-1-azacyclododeca-3,10-diyne

C15H23N — CID 132531445

IUPAC1-butyl-1-azacyclododeca-3,10-diyne
SMILESCCCCN1CC#CCCCCCC#CC1
InChIInChI=1S/C15H23N/c1-2-3-13-16-14-11-9-7-5-4-6-8-10-12-15-16/h2-8,13-15H2,1H3
InChIKeyKYHHYFBDKFVSOP-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.06
Rot. Bonds3

About 1-butyl-1-azacyclododeca-3,10-diyne

1-butyl-1-azacyclododeca-3,10-diyne (PubChem CID 132531445) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-butyl-1-azacyclododeca-3,10-diyne.

Molecular Properties

Compound Name1-butyl-1-azacyclododeca-3,10-diyne
PubChem CID132531445
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name1-butyl-1-azacyclododeca-3,10-diyne
SMILESCCCCN1CC#CCCCCCC#CC1
InChIInChI=1S/C15H23N/c1-2-3-13-16-14-11-9-7-5-4-6-8-10-12-15-16/h2-8,13-15H2,1H3
InChIKeyKYHHYFBDKFVSOP-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-azacyclododeca-3,10-diyne?
The IUPAC name of 1-butyl-1-azacyclododeca-3,10-diyne (CID 132531445) is 1-butyl-1-azacyclododeca-3,10-diyne.
What is the SMILES notation for 1-butyl-1-azacyclododeca-3,10-diyne?
The canonical SMILES for 1-butyl-1-azacyclododeca-3,10-diyne is CCCCN1CC#CCCCCCC#CC1.
What is the InChIKey of 1-butyl-1-azacyclododeca-3,10-diyne?
The InChIKey is KYHHYFBDKFVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-2-3-13-16-14-11-9-7-5-4-6-8-10-12-15-16/h2-8,13-15H2,1H3.
What are the key properties of 1-butyl-1-azacyclododeca-3,10-diyne?
1-butyl-1-azacyclododeca-3,10-diyne has a molecular weight of 217.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-azacyclododeca-3,10-diyne is sourced from PubChem (CID 132531445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).