but-3-enoate;triethyl(prop-2-enyl)azanium

C13H25NO2 — CID 174488923

IUPACbut-3-enoate;triethyl(prop-2-enyl)azanium
SMILESC=CCC(=O)[O-].C=CC[N+](CC)(CC)CC
InChIInChI=1S/C9H20N.C4H6O2/c1-5-9-10(6-2,7-3)8-4;1-2-3-4(5)6/h5H,1,6-9H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyWCZMNDFMNYOIAB-UHFFFAOYSA-M
MW227.35 g/mol
LogP1.36
Rot. Bonds7

About but-3-enoate;triethyl(prop-2-enyl)azanium

but-3-enoate;triethyl(prop-2-enyl)azanium (PubChem CID 174488923) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is but-3-enoate;triethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Namebut-3-enoate;triethyl(prop-2-enyl)azanium
PubChem CID174488923
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namebut-3-enoate;triethyl(prop-2-enyl)azanium
SMILESC=CCC(=O)[O-].C=CC[N+](CC)(CC)CC
InChIInChI=1S/C9H20N.C4H6O2/c1-5-9-10(6-2,7-3)8-4;1-2-3-4(5)6/h5H,1,6-9H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyWCZMNDFMNYOIAB-UHFFFAOYSA-M
XLogP1.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.36
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'}

Analyze but-3-enoate;triethyl(prop-2-enyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihydrogen phosphate;triethyl(prop-2-enyl)azanium
CID 173387708
azanium but-3-enoate
CID 87111540
prop-1-ene;triethyl(prop-2-enyl)azanium;bromide
CID 175521328
triethyl(prop-2-enyl)azanium hexafluorophosphate
CID 175350954
diethyl-prop-2-enyl-[2-[tris(prop-2-enyl)azaniumyl]ethyl]azanium dichloride
CID 139884693
2-[dimethyl(prop-2-enyl)azaniumyl]acetate
CID 87969479
bis(2-oxopropyl)-bis(prop-2-enyl)azanium
CID 139964451
but-1-ene;tetrakis(prop-2-enyl)azanium
CID 174931498
(ethoxy-ethyl-prop-2-enylazaniumyl)formate
CID 87887809
1-ethylsulfanylpent-4-en-2-one
CID 65131323
hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
CID 73057770
CID 57352970
CID 57352970

Frequently Asked Questions

What is the IUPAC name of but-3-enoate;triethyl(prop-2-enyl)azanium?
The IUPAC name of but-3-enoate;triethyl(prop-2-enyl)azanium (CID 174488923) is but-3-enoate;triethyl(prop-2-enyl)azanium.
What is the SMILES notation for but-3-enoate;triethyl(prop-2-enyl)azanium?
The canonical SMILES for but-3-enoate;triethyl(prop-2-enyl)azanium is C=CCC(=O)[O-].C=CC[N+](CC)(CC)CC.
What is the InChIKey of but-3-enoate;triethyl(prop-2-enyl)azanium?
The InChIKey is WCZMNDFMNYOIAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C4H6O2/c1-5-9-10(6-2,7-3)8-4;1-2-3-4(5)6/h5H,1,6-9H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1.
What are the key properties of but-3-enoate;triethyl(prop-2-enyl)azanium?
but-3-enoate;triethyl(prop-2-enyl)azanium has a molecular weight of 227.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoate;triethyl(prop-2-enyl)azanium is sourced from PubChem (CID 174488923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).