3-[tris(hydroxymethyl)phosphaniumyl]propanoate

C6H13O5P — CID 4095799

IUPAC3-[tris(hydroxymethyl)phosphaniumyl]propanoate
SMILESO=C([O-])CC[P+](CO)(CO)CO
InChIInChI=1S/C6H13O5P/c7-3-12(4-8,5-9)2-1-6(10)11/h7-9H,1-5H2
InChIKeyAWJWHBODZRSWCK-UHFFFAOYSA-N
MW196.14 g/mol
LogP-2.01
Rot. Bonds6

About 3-[tris(hydroxymethyl)phosphaniumyl]propanoate

3-[tris(hydroxymethyl)phosphaniumyl]propanoate (PubChem CID 4095799) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 3-[tris(hydroxymethyl)phosphaniumyl]propanoate.

Molecular Properties

Compound Name3-[tris(hydroxymethyl)phosphaniumyl]propanoate
PubChem CID4095799
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name3-[tris(hydroxymethyl)phosphaniumyl]propanoate
SMILESO=C([O-])CC[P+](CO)(CO)CO
InChIInChI=1S/C6H13O5P/c7-3-12(4-8,5-9)2-1-6(10)11/h7-9H,1-5H2
InChIKeyAWJWHBODZRSWCK-UHFFFAOYSA-N
XLogP-2.01
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;butanedioate;methanol
CID 160588999
bis(butanedioate);osmium(4+)
CID 159559487
cesium 3-hydroxypropanoate
CID 20822790
butanoate;bis(propane-1,2,3-triol)
CID 19376075
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
copper(1+);4-methylpentanoate
CID 159345928
(2R)-2-hydroxypentanedioate
CID 5460200
disodium;butanedioate;ethanol
CID 86659235
2-hydroxyacetate
CID 5460308
(3S)-3-hydroxyhexanedioate
CID 20848934
disodium;(2S)-2-hydroxypentanedioate
CID 56845267

Frequently Asked Questions

What is the IUPAC name of 3-[tris(hydroxymethyl)phosphaniumyl]propanoate?
The IUPAC name of 3-[tris(hydroxymethyl)phosphaniumyl]propanoate (CID 4095799) is 3-[tris(hydroxymethyl)phosphaniumyl]propanoate.
What is the SMILES notation for 3-[tris(hydroxymethyl)phosphaniumyl]propanoate?
The canonical SMILES for 3-[tris(hydroxymethyl)phosphaniumyl]propanoate is O=C([O-])CC[P+](CO)(CO)CO.
What is the InChIKey of 3-[tris(hydroxymethyl)phosphaniumyl]propanoate?
The InChIKey is AWJWHBODZRSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c7-3-12(4-8,5-9)2-1-6(10)11/h7-9H,1-5H2.
What are the key properties of 3-[tris(hydroxymethyl)phosphaniumyl]propanoate?
3-[tris(hydroxymethyl)phosphaniumyl]propanoate has a molecular weight of 196.14 g/mol, XLogP of -2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris(hydroxymethyl)phosphaniumyl]propanoate is sourced from PubChem (CID 4095799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).