but-2-enoyl-dimethyl-propylazanium

C9H18NO+ — CID 88686695

IUPACbut-2-enoyl-dimethyl-propylazanium
SMILESCC=CC(=O)[N+](C)(C)CCC
InChIInChI=1S/C9H18NO/c1-5-7-9(11)10(3,4)8-6-2/h5,7H,6,8H2,1-4H3/q+1
InChIKeyGGRZQLKEIWEYKO-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.58
Rot. Bonds3

About but-2-enoyl-dimethyl-propylazanium

but-2-enoyl-dimethyl-propylazanium (PubChem CID 88686695) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is but-2-enoyl-dimethyl-propylazanium.

Molecular Properties

Compound Namebut-2-enoyl-dimethyl-propylazanium
PubChem CID88686695
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Namebut-2-enoyl-dimethyl-propylazanium
SMILESCC=CC(=O)[N+](C)(C)CCC
InChIInChI=1S/C9H18NO/c1-5-7-9(11)10(3,4)8-6-2/h5,7H,6,8H2,1-4H3/q+1
InChIKeyGGRZQLKEIWEYKO-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enoyl-dimethyl-propylazanium?
The IUPAC name of but-2-enoyl-dimethyl-propylazanium (CID 88686695) is but-2-enoyl-dimethyl-propylazanium.
What is the SMILES notation for but-2-enoyl-dimethyl-propylazanium?
The canonical SMILES for but-2-enoyl-dimethyl-propylazanium is CC=CC(=O)[N+](C)(C)CCC.
What is the InChIKey of but-2-enoyl-dimethyl-propylazanium?
The InChIKey is GGRZQLKEIWEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-5-7-9(11)10(3,4)8-6-2/h5,7H,6,8H2,1-4H3/q+1.
What are the key properties of but-2-enoyl-dimethyl-propylazanium?
but-2-enoyl-dimethyl-propylazanium has a molecular weight of 156.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl-dimethyl-propylazanium is sourced from PubChem (CID 88686695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).