2-hydroxyethyl(trimethyl)azanium;prop-2-enoate

C8H17NO3 — CID 22459496

IUPAC2-hydroxyethyl(trimethyl)azanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C3H4O2/c1-6(2,3)4-5-7;1-2-3(4)5/h7H,4-5H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyILNRNRCVVOQUHH-UHFFFAOYSA-M
MW175.23 g/mol
LogP-1.39
Rot. Bonds3

About 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate

2-hydroxyethyl(trimethyl)azanium;prop-2-enoate (PubChem CID 22459496) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;prop-2-enoate
PubChem CID22459496
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-hydroxyethyl(trimethyl)azanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C3H4O2/c1-6(2,3)4-5-7;1-2-3(4)5/h7H,4-5H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyILNRNRCVVOQUHH-UHFFFAOYSA-M
XLogP-1.39
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate (CID 22459496) is 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate is C=CC(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate?
The InChIKey is ILNRNRCVVOQUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C3H4O2/c1-6(2,3)4-5-7;1-2-3(4)5/h7H,4-5H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate?
2-hydroxyethyl(trimethyl)azanium;prop-2-enoate has a molecular weight of 175.23 g/mol, XLogP of -1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;prop-2-enoate is sourced from PubChem (CID 22459496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).