3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate

C11H22NO5P — CID 2252002

IUPAC3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate
SMILESC=CC[NH+](CCC(=O)[O-])CP(=O)(OCC)OCC
InChIInChI=1S/C11H22NO5P/c1-4-8-12(9-7-11(13)14)10-18(15,16-5-2)17-6-3/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyLXUVWJWCNOMUTR-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.58
Rot. Bonds11

About 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate

3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate (PubChem CID 2252002) has the molecular formula C11H22NO5P and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate
PubChem CID2252002
Molecular FormulaC11H22NO5P
Molecular Weight279.27 g/mol
Exact Mass279.12
IUPAC Name3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate
SMILESC=CC[NH+](CCC(=O)[O-])CP(=O)(OCC)OCC
InChIInChI=1S/C11H22NO5P/c1-4-8-12(9-7-11(13)14)10-18(15,16-5-2)17-6-3/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyLXUVWJWCNOMUTR-UHFFFAOYSA-N
XLogP-0.58
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(prop-2-enyl)azanium acetate
CID 87689086
3-[bis(prop-2-enyl)azaniumyl]propyl-ethoxyphosphinate
CID 118091855
3-diethoxyphosphorylprop-1-ene
CID 573014
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
N-(diethoxyphosphorylmethyl)-N-prop-2-enylacetamide
CID 2252018
diethoxyphosphorylmethyl prop-2-enyl carbonate
CID 23420194
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
ethoxy(hept-6-enyl)phosphinic acid
CID 57098735
N-(diethoxyphosphorylmethyl)prop-2-en-1-amine
CID 5173430
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
6-diethoxyphosphorylhexan-3-one
CID 91326618
diethoxyphosphorylmethylazanium;2-hydroxy-2-oxoacetate
CID 66557810

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate?
The IUPAC name of 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate (CID 2252002) is 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate.
What is the SMILES notation for 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate?
The canonical SMILES for 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate is C=CC[NH+](CCC(=O)[O-])CP(=O)(OCC)OCC.
What is the InChIKey of 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate?
The InChIKey is LXUVWJWCNOMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO5P/c1-4-8-12(9-7-11(13)14)10-18(15,16-5-2)17-6-3/h4H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate?
3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate has a molecular weight of 279.27 g/mol, XLogP of -0.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphorylmethyl(prop-2-enyl)azaniumyl]propanoate is sourced from PubChem (CID 2252002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).