prop-2-enyl(tripropyl)azanium acetate

C14H29NO2 — CID 142563898

IUPACprop-2-enyl(tripropyl)azanium acetate
SMILESC=CC[N+](CCC)(CCC)CCC.CC(=O)[O-]
InChIInChI=1S/C12H26N.C2H4O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2(3)4/h5H,1,6-12H2,2-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCWKJGXDTVWGDJE-UHFFFAOYSA-M
MW243.39 g/mol
LogP1.98
Rot. Bonds8

About prop-2-enyl(tripropyl)azanium acetate

prop-2-enyl(tripropyl)azanium acetate (PubChem CID 142563898) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is prop-2-enyl(tripropyl)azanium acetate.

Molecular Properties

Compound Nameprop-2-enyl(tripropyl)azanium acetate
PubChem CID142563898
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameprop-2-enyl(tripropyl)azanium acetate
SMILESC=CC[N+](CCC)(CCC)CCC.CC(=O)[O-]
InChIInChI=1S/C12H26N.C2H4O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2(3)4/h5H,1,6-12H2,2-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCWKJGXDTVWGDJE-UHFFFAOYSA-M
XLogP1.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl(tripropyl)azanium acetate?
The IUPAC name of prop-2-enyl(tripropyl)azanium acetate (CID 142563898) is prop-2-enyl(tripropyl)azanium acetate.
What is the SMILES notation for prop-2-enyl(tripropyl)azanium acetate?
The canonical SMILES for prop-2-enyl(tripropyl)azanium acetate is C=CC[N+](CCC)(CCC)CCC.CC(=O)[O-].
What is the InChIKey of prop-2-enyl(tripropyl)azanium acetate?
The InChIKey is CWKJGXDTVWGDJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N.C2H4O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2(3)4/h5H,1,6-12H2,2-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of prop-2-enyl(tripropyl)azanium acetate?
prop-2-enyl(tripropyl)azanium acetate has a molecular weight of 243.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl(tripropyl)azanium acetate is sourced from PubChem (CID 142563898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).