3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid

C6H13O5P — CID 90164494

IUPAC3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
SMILESCC(C)P(=O)(O)OCCC(=O)O
InChIInChI=1S/C6H13O5P/c1-5(2)12(9,10)11-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyLQAAJPPTXCDHDJ-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.07
Rot. Bonds5

About 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid

3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid (PubChem CID 90164494) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
PubChem CID90164494
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
SMILESCC(C)P(=O)(O)OCCC(=O)O
InChIInChI=1S/C6H13O5P/c1-5(2)12(9,10)11-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyLQAAJPPTXCDHDJ-UHFFFAOYSA-N
XLogP1.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The IUPAC name of 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid (CID 90164494) is 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The canonical SMILES for 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid is CC(C)P(=O)(O)OCCC(=O)O.
What is the InChIKey of 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The InChIKey is LQAAJPPTXCDHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-5(2)12(9,10)11-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid?
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid has a molecular weight of 196.14 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 90164494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).