2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid

C11H13O7P — CID 87513141

IUPAC2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid
SMILESCCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13O7P/c1-2-17-11(14)18-19(15,16)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)(H,15,16)
InChIKeyHZJKKFCBNYNUHJ-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.17
Rot. Bonds5

About 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid

2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid (PubChem CID 87513141) has the molecular formula C11H13O7P and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid
PubChem CID87513141
Molecular FormulaC11H13O7P
Molecular Weight288.19 g/mol
Exact Mass288.04
IUPAC Name2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid
SMILESCCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13O7P/c1-2-17-11(14)18-19(15,16)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)(H,15,16)
InChIKeyHZJKKFCBNYNUHJ-UHFFFAOYSA-N
XLogP2.17
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid
CID 22218919
ethoxycarbonyloxy(phenyl)phosphinic acid
CID 141287038
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
CID 102076625

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid?
The IUPAC name of 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid (CID 87513141) is 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid.
What is the SMILES notation for 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid?
The canonical SMILES for 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid is CCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid?
The InChIKey is HZJKKFCBNYNUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O7P/c1-2-17-11(14)18-19(15,16)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid?
2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid has a molecular weight of 288.19 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid is sourced from PubChem (CID 87513141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).