diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride

C12H24ClNO3 — CID 19800674

IUPACdiethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C12H24NO3.ClH/c1-6-13(5,7-2)8-11(14)9-16-12(15)10(3)4;/h11,14H,3,6-9H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyDOMZHHGNMGSFQG-UHFFFAOYSA-M
MW265.78 g/mol
LogP-2.04
Rot. Bonds7

About diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride

diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride (PubChem CID 19800674) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride.

Molecular Properties

Compound Namediethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
PubChem CID19800674
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Namediethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C12H24NO3.ClH/c1-6-13(5,7-2)8-11(14)9-16-12(15)10(3)4;/h11,14H,3,6-9H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyDOMZHHGNMGSFQG-UHFFFAOYSA-M
XLogP-2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 5-2.04
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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Related Compounds

triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride
CID 173247639
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(3-diethoxyphosphoryloxy-2-hydroxypropyl) 2-methylprop-2-enoate
CID 101236796
(3-diethoxyphosphoryl-2-hydroxypropyl) 2-methylprop-2-enoate
CID 90122411

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride?
The IUPAC name of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride (CID 19800674) is diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride.
What is the SMILES notation for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride?
The canonical SMILES for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride is C=C(C)C(=O)OCC(O)C[N+](C)(CC)CC.[Cl-].
What is the InChIKey of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride?
The InChIKey is DOMZHHGNMGSFQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO3.ClH/c1-6-13(5,7-2)8-11(14)9-16-12(15)10(3)4;/h11,14H,3,6-9H2,1-2,4-5H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride?
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride has a molecular weight of 265.78 g/mol, XLogP of -2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride is sourced from PubChem (CID 19800674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).