dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid

C11H16O5P+ — CID 174848478

IUPACdihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CCC(=O)O)c1.O=[P+](O)O
InChIInChI=1S/C11H14O2.HO3P/c1-8-3-4-9(2)10(7-8)5-6-11(12)13;1-4(2)3/h3-4,7H,5-6H2,1-2H3,(H,12,13);(H-,1,2,3)/p+1
InChIKeyYUSGDYDFSOHYCM-UHFFFAOYSA-O
MW259.22 g/mol
LogP1.95
Rot. Bonds3

About dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid

dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid (PubChem CID 174848478) has the molecular formula C11H16O5P+ and a molecular weight of 259.22 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
PubChem CID174848478
Molecular FormulaC11H16O5P+
Molecular Weight259.22 g/mol
Exact Mass259.07
IUPAC Namedihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CCC(=O)O)c1.O=[P+](O)O
InChIInChI=1S/C11H14O2.HO3P/c1-8-3-4-9(2)10(7-8)5-6-11(12)13;1-4(2)3/h3-4,7H,5-6H2,1-2H3,(H,12,13);(H-,1,2,3)/p+1
InChIKeyYUSGDYDFSOHYCM-UHFFFAOYSA-O
XLogP1.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.95
H-Bond Donors ≤ 53
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 dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid?
The IUPAC name of dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid (CID 174848478) is dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid is Cc1ccc(C)c(CCC(=O)O)c1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid?
The InChIKey is YUSGDYDFSOHYCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14O2.HO3P/c1-8-3-4-9(2)10(7-8)5-6-11(12)13;1-4(2)3/h3-4,7H,5-6H2,1-2H3,(H,12,13);(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid?
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid has a molecular weight of 259.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 174848478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).