3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate

C16H33NO3 — CID 177467264

IUPAC3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCC(O)C[N+](CC)(CC)CC(C)C(=O)[O-]
InChIInChI=1S/C16H33NO3/c1-5-8-9-10-11-15(18)13-17(6-2,7-3)12-14(4)16(19)20/h14-15,18H,5-13H2,1-4H3
InChIKeyIWVGZEBFFVQKAV-UHFFFAOYSA-N
MW287.44 g/mol
LogP1.56
Rot. Bonds12

About 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate

3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate (PubChem CID 177467264) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
PubChem CID177467264
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCC(O)C[N+](CC)(CC)CC(C)C(=O)[O-]
InChIInChI=1S/C16H33NO3/c1-5-8-9-10-11-15(18)13-17(6-2,7-3)12-14(4)16(19)20/h14-15,18H,5-13H2,1-4H3
InChIKeyIWVGZEBFFVQKAV-UHFFFAOYSA-N
XLogP1.56
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
magnesium bis(2-methylnonanoate)
CID 175226104
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
5-hydroxyoctadecanoate
CID 126456525
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate?
The IUPAC name of 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate (CID 177467264) is 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate?
The canonical SMILES for 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate is CCCCCCC(O)C[N+](CC)(CC)CC(C)C(=O)[O-].
What is the InChIKey of 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate?
The InChIKey is IWVGZEBFFVQKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-5-8-9-10-11-15(18)13-17(6-2,7-3)12-14(4)16(19)20/h14-15,18H,5-13H2,1-4H3.
What are the key properties of 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate?
3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate has a molecular weight of 287.44 g/mol, XLogP of 1.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 177467264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).