2-hydroxyethyl(dimethyl)azanium;octanoate

C12H27NO3 — CID 57346607

IUPAC2-hydroxyethyl(dimethyl)azanium;octanoate
SMILESCCCCCCCC(=O)[O-].C[NH+](C)CCO
InChIInChI=1S/C8H16O2.C4H11NO/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6/h2-7H2,1H3,(H,9,10);6H,3-4H2,1-2H3
InChIKeyVNUYQPMOYYTIKV-UHFFFAOYSA-N
MW233.35 g/mol
LogP-0.78
Rot. Bonds8

About 2-hydroxyethyl(dimethyl)azanium;octanoate

2-hydroxyethyl(dimethyl)azanium;octanoate (PubChem CID 57346607) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 2-hydroxyethyl(dimethyl)azanium;octanoate.

Molecular Properties

Compound Name2-hydroxyethyl(dimethyl)azanium;octanoate
PubChem CID57346607
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name2-hydroxyethyl(dimethyl)azanium;octanoate
SMILESCCCCCCCC(=O)[O-].C[NH+](C)CCO
InChIInChI=1S/C8H16O2.C4H11NO/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6/h2-7H2,1H3,(H,9,10);6H,3-4H2,1-2H3
InChIKeyVNUYQPMOYYTIKV-UHFFFAOYSA-N
XLogP-0.78
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
tris(2-hydroxyethyl)azanium;undecanoate
CID 142313792
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
butanoate;dimethyl(octadecyl)azanium
CID 139671135
sodium;dodecan-1-ol;octadecanoate
CID 174506535
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
tetrakis(octadecanoate);thorium(4+)
CID 160802738
gallium tris(decanoate)
CID 23501641

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(dimethyl)azanium;octanoate?
The IUPAC name of 2-hydroxyethyl(dimethyl)azanium;octanoate (CID 57346607) is 2-hydroxyethyl(dimethyl)azanium;octanoate.
What is the SMILES notation for 2-hydroxyethyl(dimethyl)azanium;octanoate?
The canonical SMILES for 2-hydroxyethyl(dimethyl)azanium;octanoate is CCCCCCCC(=O)[O-].C[NH+](C)CCO.
What is the InChIKey of 2-hydroxyethyl(dimethyl)azanium;octanoate?
The InChIKey is VNUYQPMOYYTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H11NO/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6/h2-7H2,1H3,(H,9,10);6H,3-4H2,1-2H3.
What are the key properties of 2-hydroxyethyl(dimethyl)azanium;octanoate?
2-hydroxyethyl(dimethyl)azanium;octanoate has a molecular weight of 233.35 g/mol, XLogP of -0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(dimethyl)azanium;octanoate is sourced from PubChem (CID 57346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).