(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate

C10H21NO4 — CID 3022343

IUPAC(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate
SMILESC=CCOCC(O)C[NH+](C)C.CC(=O)[O-]
InChIInChI=1S/C8H17NO2.C2H4O2/c1-4-5-11-7-8(10)6-9(2)3;1-2(3)4/h4,8,10H,1,5-7H2,2-3H3;1H3,(H,3,4)
InChIKeyHNSINBOZELYNOT-UHFFFAOYSA-N
MW219.28 g/mol
LogP-2.55
Rot. Bonds6

About (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate

(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate (PubChem CID 3022343) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate
PubChem CID3022343
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate
SMILESC=CCOCC(O)C[NH+](C)C.CC(=O)[O-]
InChIInChI=1S/C8H17NO2.C2H4O2/c1-4-5-11-7-8(10)6-9(2)3;1-2(3)4/h4,8,10H,1,5-7H2,2-3H3;1H3,(H,3,4)
InChIKeyHNSINBOZELYNOT-UHFFFAOYSA-N
XLogP-2.55
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate 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 (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate?
The IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate (CID 3022343) is (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate is C=CCOCC(O)C[NH+](C)C.CC(=O)[O-].
What is the InChIKey of (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate?
The InChIKey is HNSINBOZELYNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C2H4O2/c1-4-5-11-7-8(10)6-9(2)3;1-2(3)4/h4,8,10H,1,5-7H2,2-3H3;1H3,(H,3,4).
What are the key properties of (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate?
(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate has a molecular weight of 219.28 g/mol, XLogP of -2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium acetate is sourced from PubChem (CID 3022343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).