2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate

C8H17NO4 — CID 18335807

IUPAC2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate
SMILESCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C8H17NO4/c1-9(2,5-8(11)12)4-7(10)6-13-3/h7,10H,4-6H2,1-3H3
InChIKeyTWEXWXWYRYVGET-UHFFFAOYSA-N
MW191.23 g/mol
LogP-2.18
Rot. Bonds6

About 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate

2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate (PubChem CID 18335807) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate
PubChem CID18335807
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate
SMILESCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C8H17NO4/c1-9(2,5-8(11)12)4-7(10)6-13-3/h7,10H,4-6H2,1-3H3
InChIKeyTWEXWXWYRYVGET-UHFFFAOYSA-N
XLogP-2.18
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate (CID 18335807) is 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate is COCC(O)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate?
The InChIKey is TWEXWXWYRYVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-9(2,5-8(11)12)4-7(10)6-13-3/h7,10H,4-6H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate?
2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate has a molecular weight of 191.23 g/mol, XLogP of -2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxypropyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 18335807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).