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

C10H19NO2 — CID 87833400

IUPACbut-3-enoate;trimethyl(prop-2-enyl)azanium
SMILESC=CCC(=O)[O-].C=CC[N+](C)(C)C
InChIInChI=1S/C6H14N.C4H6O2/c1-5-6-7(2,3)4;1-2-3-4(5)6/h5H,1,6H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyROFZEUWUPBKABY-UHFFFAOYSA-M
MW185.27 g/mol
LogP0.19
Rot. Bonds4

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

but-3-enoate;trimethyl(prop-2-enyl)azanium (PubChem CID 87833400) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is but-3-enoate;trimethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Namebut-3-enoate;trimethyl(prop-2-enyl)azanium
PubChem CID87833400
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebut-3-enoate;trimethyl(prop-2-enyl)azanium
SMILESC=CCC(=O)[O-].C=CC[N+](C)(C)C
InChIInChI=1S/C6H14N.C4H6O2/c1-5-6-7(2,3)4;1-2-3-4(5)6/h5H,1,6H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyROFZEUWUPBKABY-UHFFFAOYSA-M
XLogP0.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.19
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 but-3-enoate;trimethyl(prop-2-enyl)azanium?
The IUPAC name of but-3-enoate;trimethyl(prop-2-enyl)azanium (CID 87833400) is but-3-enoate;trimethyl(prop-2-enyl)azanium.
What is the SMILES notation for but-3-enoate;trimethyl(prop-2-enyl)azanium?
The canonical SMILES for but-3-enoate;trimethyl(prop-2-enyl)azanium is C=CCC(=O)[O-].C=CC[N+](C)(C)C.
What is the InChIKey of but-3-enoate;trimethyl(prop-2-enyl)azanium?
The InChIKey is ROFZEUWUPBKABY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N.C4H6O2/c1-5-6-7(2,3)4;1-2-3-4(5)6/h5H,1,6H2,2-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1.
What are the key properties of but-3-enoate;trimethyl(prop-2-enyl)azanium?
but-3-enoate;trimethyl(prop-2-enyl)azanium has a molecular weight of 185.27 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoate;trimethyl(prop-2-enyl)azanium is sourced from PubChem (CID 87833400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).