(2-oxo-3-phenylbutyl)phosphonic acid

C10H13O4P — CID 90027390

IUPAC(2-oxo-3-phenylbutyl)phosphonic acid
SMILESCC(C(=O)CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H13O4P/c1-8(9-5-3-2-4-6-9)10(11)7-15(12,13)14/h2-6,8H,7H2,1H3,(H2,12,13,14)
InChIKeyUERYRRLAYVDEDC-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.54
Rot. Bonds4

About (2-oxo-3-phenylbutyl)phosphonic acid

(2-oxo-3-phenylbutyl)phosphonic acid (PubChem CID 90027390) has the molecular formula C10H13O4P and a molecular weight of 228.18 g/mol. Its IUPAC name is (2-oxo-3-phenylbutyl)phosphonic acid.

Molecular Properties

Compound Name(2-oxo-3-phenylbutyl)phosphonic acid
PubChem CID90027390
Molecular FormulaC10H13O4P
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name(2-oxo-3-phenylbutyl)phosphonic acid
SMILESCC(C(=O)CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H13O4P/c1-8(9-5-3-2-4-6-9)10(11)7-15(12,13)14/h2-6,8H,7H2,1H3,(H2,12,13,14)
InChIKeyUERYRRLAYVDEDC-UHFFFAOYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid
CID 118160466
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
(2S)-1-dimethoxyphosphoryl-2-phenylpropan-1-one
CID 125471813
(3R)-3-phenylbut-1-en-2-ol
CID 89028601
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
1-chloro-3-(4-phenylphenyl)butan-2-one
CID 15676008

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-phenylbutyl)phosphonic acid?
The IUPAC name of (2-oxo-3-phenylbutyl)phosphonic acid (CID 90027390) is (2-oxo-3-phenylbutyl)phosphonic acid.
What is the SMILES notation for (2-oxo-3-phenylbutyl)phosphonic acid?
The canonical SMILES for (2-oxo-3-phenylbutyl)phosphonic acid is CC(C(=O)CP(=O)(O)O)c1ccccc1.
What is the InChIKey of (2-oxo-3-phenylbutyl)phosphonic acid?
The InChIKey is UERYRRLAYVDEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O4P/c1-8(9-5-3-2-4-6-9)10(11)7-15(12,13)14/h2-6,8H,7H2,1H3,(H2,12,13,14).
What are the key properties of (2-oxo-3-phenylbutyl)phosphonic acid?
(2-oxo-3-phenylbutyl)phosphonic acid has a molecular weight of 228.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-phenylbutyl)phosphonic acid is sourced from PubChem (CID 90027390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).