but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium

C11H18NO+ — CID 13153044

IUPACbut-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium
SMILESCC#CC[N+](C)(C)C1CCCC1=O
InChIInChI=1S/C11H18NO/c1-4-5-9-12(2,3)10-7-6-8-11(10)13/h10H,6-9H2,1-3H3/q+1
InChIKeyCWDNWKZIZLOOEB-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.21
Rot. Bonds2

About but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium

but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium (PubChem CID 13153044) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium.

Molecular Properties

Compound Namebut-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium
PubChem CID13153044
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Namebut-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium
SMILESCC#CC[N+](C)(C)C1CCCC1=O
InChIInChI=1S/C11H18NO/c1-4-5-9-12(2,3)10-7-6-8-11(10)13/h10H,6-9H2,1-3H3/q+1
InChIKeyCWDNWKZIZLOOEB-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium?
The IUPAC name of but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium (CID 13153044) is but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium.
What is the SMILES notation for but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium?
The canonical SMILES for but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium is CC#CC[N+](C)(C)C1CCCC1=O.
What is the InChIKey of but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium?
The InChIKey is CWDNWKZIZLOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO/c1-4-5-9-12(2,3)10-7-6-8-11(10)13/h10H,6-9H2,1-3H3/q+1.
What are the key properties of but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium?
but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium has a molecular weight of 180.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-dimethyl-(2-oxocyclopentyl)azanium is sourced from PubChem (CID 13153044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).