2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate

C9H18NO5P — CID 172841486

IUPAC2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
SMILESC=CC(=O)OCC[N+](C)(C)CCP(=O)([O-])O
InChIInChI=1S/C9H18NO5P/c1-4-9(11)15-7-5-10(2,3)6-8-16(12,13)14/h4H,1,5-8H2,2-3H3,(H-,12,13,14)
InChIKeyWVTVMCPCZHIAJY-UHFFFAOYSA-N
MW251.22 g/mol
LogP-0.66
Rot. Bonds7

About 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate

2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate (PubChem CID 172841486) has the molecular formula C9H18NO5P and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate.

Molecular Properties

Compound Name2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
PubChem CID172841486
Molecular FormulaC9H18NO5P
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
SMILESC=CC(=O)OCC[N+](C)(C)CCP(=O)([O-])O
InChIInChI=1S/C9H18NO5P/c1-4-9(11)15-7-5-10(2,3)6-8-16(12,13)14/h4H,1,5-8H2,2-3H3,(H-,12,13,14)
InChIKeyWVTVMCPCZHIAJY-UHFFFAOYSA-N
XLogP-0.66
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate
CID 137354332
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
bis(2-prop-2-enoyloxyethyl) phosphate
CID 22226175
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
magnesium 2-prop-2-enoyloxyethyl phosphate
CID 174879443
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate?
The IUPAC name of 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate (CID 172841486) is 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate.
What is the SMILES notation for 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate?
The canonical SMILES for 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate is C=CC(=O)OCC[N+](C)(C)CCP(=O)([O-])O.
What is the InChIKey of 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate?
The InChIKey is WVTVMCPCZHIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO5P/c1-4-9(11)15-7-5-10(2,3)6-8-16(12,13)14/h4H,1,5-8H2,2-3H3,(H-,12,13,14).
What are the key properties of 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate?
2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate has a molecular weight of 251.22 g/mol, XLogP of -0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate is sourced from PubChem (CID 172841486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).