[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid

C11H15O4P — CID 66796167

IUPAC[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid
SMILESCc1ccccc1C(=O)CC(C)P(=O)(O)O
InChIInChI=1S/C11H15O4P/c1-8-5-3-4-6-10(8)11(12)7-9(2)16(13,14)15/h3-6,9H,7H2,1-2H3,(H2,13,14,15)
InChIKeyUADFCOVEXWJCCG-UHFFFAOYSA-N
MW242.21 g/mol
LogP2.13
Rot. Bonds4

About [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid

[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid (PubChem CID 66796167) has the molecular formula C11H15O4P and a molecular weight of 242.21 g/mol. Its IUPAC name is [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid
PubChem CID66796167
Molecular FormulaC11H15O4P
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid
SMILESCc1ccccc1C(=O)CC(C)P(=O)(O)O
InChIInChI=1S/C11H15O4P/c1-8-5-3-4-6-10(8)11(12)7-9(2)16(13,14)15/h3-6,9H,7H2,1-2H3,(H2,13,14,15)
InChIKeyUADFCOVEXWJCCG-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 52.13
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

3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one
CID 53255011
5-methyl-1-(2-methylphenyl)hexane-1,4-dione
CID 58283906
2-[ethyl(propan-2-yl)amino]-1-(2-methylphenyl)ethanone
CID 43795126
2-dimethylphosphoryloxy-1-(2-methylphenyl)ethanone
CID 174630360
1-(2-methylphenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794597
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538
1,2-bis(2-methylphenyl)ethanone
CID 11345119
1-(2-methylphenyl)-3-propan-2-yloxypropan-1-one
CID 114998408
2-(1-iodoethoxy)-1-(2-methylphenyl)ethanone
CID 166958709
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid?
The IUPAC name of [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid (CID 66796167) is [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid.
What is the SMILES notation for [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid?
The canonical SMILES for [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid is Cc1ccccc1C(=O)CC(C)P(=O)(O)O.
What is the InChIKey of [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid?
The InChIKey is UADFCOVEXWJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O4P/c1-8-5-3-4-6-10(8)11(12)7-9(2)16(13,14)15/h3-6,9H,7H2,1-2H3,(H2,13,14,15).
What are the key properties of [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid?
[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid has a molecular weight of 242.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 66796167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).