2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid

C12H27O11P3 — CID 87766532

IUPAC2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid
SMILESCCCOP(=O)(O)CC(C(=O)O)(P(=O)(O)OCCC)P(=O)(O)OCCC
InChIInChI=1S/C12H27O11P3/c1-4-7-21-24(15,16)10-12(11(13)14,25(17,18)22-8-5-2)26(19,20)23-9-6-3/h4-10H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWYXKTDLIXZRIKX-UHFFFAOYSA-N
MW440.26 g/mol
LogP2.60
Rot. Bonds14

About 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid

2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid (PubChem CID 87766532) has the molecular formula C12H27O11P3 and a molecular weight of 440.26 g/mol. Its IUPAC name is 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid
PubChem CID87766532
Molecular FormulaC12H27O11P3
Molecular Weight440.26 g/mol
Exact Mass440.08
IUPAC Name2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid
SMILESCCCOP(=O)(O)CC(C(=O)O)(P(=O)(O)OCCC)P(=O)(O)OCCC
InChIInChI=1S/C12H27O11P3/c1-4-7-21-24(15,16)10-12(11(13)14,25(17,18)22-8-5-2)26(19,20)23-9-6-3/h4-10H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWYXKTDLIXZRIKX-UHFFFAOYSA-N
XLogP2.60
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid?
The IUPAC name of 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid (CID 87766532) is 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid.
What is the SMILES notation for 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid?
The canonical SMILES for 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid is CCCOP(=O)(O)CC(C(=O)O)(P(=O)(O)OCCC)P(=O)(O)OCCC.
What is the InChIKey of 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid?
The InChIKey is WYXKTDLIXZRIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O11P3/c1-4-7-21-24(15,16)10-12(11(13)14,25(17,18)22-8-5-2)26(19,20)23-9-6-3/h4-10H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid?
2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid has a molecular weight of 440.26 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris[hydroxy(propoxy)phosphoryl]propanoic acid is sourced from PubChem (CID 87766532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).