2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium

C10H23NO3 — CID 21472941

IUPAC2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(C)C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-5(2,3)4(6)7/h7H,4-5H2,1-3H3;1-3H3,(H,6,7)/q+1;/p-1
InChIKeyHPMGUEYSNMHNIM-UHFFFAOYSA-M
MW205.30 g/mol
LogP-0.53
Rot. Bonds2

About 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium

2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 21472941) has the molecular formula C10H23NO3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID21472941
Molecular FormulaC10H23NO3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Name2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(C)C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-5(2,3)4(6)7/h7H,4-5H2,1-3H3;1-3H3,(H,6,7)/q+1;/p-1
InChIKeyHPMGUEYSNMHNIM-UHFFFAOYSA-M
XLogP-0.53
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium (CID 21472941) is 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium is CC(C)(C)C(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is HPMGUEYSNMHNIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-5(2,3)4(6)7/h7H,4-5H2,1-3H3;1-3H3,(H,6,7)/q+1;/p-1.
What are the key properties of 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium?
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 205.30 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 21472941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).