2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid

C12H17O5P — CID 18472838

IUPAC2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
SMILESCCCCP(=O)(O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H17O5P/c1-2-3-9-18(15,16)17-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)(H,15,16)
InChIKeyWOXYAGIFVNOHDP-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.81
Rot. Bonds7

About 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid

2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid (PubChem CID 18472838) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
PubChem CID18472838
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
SMILESCCCCP(=O)(O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H17O5P/c1-2-3-9-18(15,16)17-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)(H,15,16)
InChIKeyWOXYAGIFVNOHDP-UHFFFAOYSA-N
XLogP2.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835
2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid
CID 18472738
CID 6328799
CID 6328799
phenoxy(undecyl)phosphinic acid
CID 87383274
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
(3-amino-1-phenylpropyl)-butylphosphinic acid
CID 67375391
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
CID 154047216
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid (CID 18472838) is 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid is CCCCP(=O)(O)OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid?
The InChIKey is WOXYAGIFVNOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-2-3-9-18(15,16)17-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid?
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid has a molecular weight of 272.24 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid is sourced from PubChem (CID 18472838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).