2-[phenyl(propyl)phosphoryl]acetic acid

C11H15O3P — CID 11903752

IUPAC2-[phenyl(propyl)phosphoryl]acetic acid
SMILESCCC[P@@](=O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15O3P/c1-2-8-15(14,9-11(12)13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)/t15-/m1/s1
InChIKeyQASLMIHKSLMWHT-OAHLLOKOSA-N
MW226.21 g/mol
LogP2.17
Rot. Bonds5

About 2-[phenyl(propyl)phosphoryl]acetic acid

2-[phenyl(propyl)phosphoryl]acetic acid (PubChem CID 11903752) has the molecular formula C11H15O3P and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-[phenyl(propyl)phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[phenyl(propyl)phosphoryl]acetic acid
PubChem CID11903752
Molecular FormulaC11H15O3P
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name2-[phenyl(propyl)phosphoryl]acetic acid
SMILESCCC[P@@](=O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15O3P/c1-2-8-15(14,9-11(12)13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)/t15-/m1/s1
InChIKeyQASLMIHKSLMWHT-OAHLLOKOSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[phenyl(propyl)phosphoryl]acetic acid?
The IUPAC name of 2-[phenyl(propyl)phosphoryl]acetic acid (CID 11903752) is 2-[phenyl(propyl)phosphoryl]acetic acid.
What is the SMILES notation for 2-[phenyl(propyl)phosphoryl]acetic acid?
The canonical SMILES for 2-[phenyl(propyl)phosphoryl]acetic acid is CCC[P@@](=O)(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[phenyl(propyl)phosphoryl]acetic acid?
The InChIKey is QASLMIHKSLMWHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C11H15O3P/c1-2-8-15(14,9-11(12)13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)/t15-/m1/s1.
What are the key properties of 2-[phenyl(propyl)phosphoryl]acetic acid?
2-[phenyl(propyl)phosphoryl]acetic acid has a molecular weight of 226.21 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl(propyl)phosphoryl]acetic acid is sourced from PubChem (CID 11903752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).