3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride

C11H20ClNO4 — CID 88619335

IUPAC3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride
SMILESC=CC(CC(=O)[O-])(C[N+](C)(C)C)OC(C)=O.Cl
InChIInChI=1S/C11H19NO4.ClH/c1-6-11(7-10(14)15,16-9(2)13)8-12(3,4)5;/h6H,1,7-8H2,2-5H3;1H
InChIKeyGSBVUEGJEGBKTP-UHFFFAOYSA-N
MW265.74 g/mol
LogP-0.26
Rot. Bonds6

About 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride

3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride (PubChem CID 88619335) has the molecular formula C11H20ClNO4 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride.

Molecular Properties

Compound Name3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride
PubChem CID88619335
Molecular FormulaC11H20ClNO4
Molecular Weight265.74 g/mol
Exact Mass265.11
IUPAC Name3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride
SMILESC=CC(CC(=O)[O-])(C[N+](C)(C)C)OC(C)=O.Cl
InChIInChI=1S/C11H19NO4.ClH/c1-6-11(7-10(14)15,16-9(2)13)8-12(3,4)5;/h6H,1,7-8H2,2-5H3;1H
InChIKeyGSBVUEGJEGBKTP-UHFFFAOYSA-N
XLogP-0.26
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride?
The IUPAC name of 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride (CID 88619335) is 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride.
What is the SMILES notation for 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride?
The canonical SMILES for 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride is C=CC(CC(=O)[O-])(C[N+](C)(C)C)OC(C)=O.Cl.
What is the InChIKey of 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride?
The InChIKey is GSBVUEGJEGBKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.ClH/c1-6-11(7-10(14)15,16-9(2)13)8-12(3,4)5;/h6H,1,7-8H2,2-5H3;1H.
What are the key properties of 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride?
3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride is sourced from PubChem (CID 88619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).