[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid

C11H13O4P — CID 66797354

IUPAC[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid
SMILESCC=C(C(=O)c1ccc(C)cc1)P(=O)(O)O
InChIInChI=1S/C11H13O4P/c1-3-10(16(13,14)15)11(12)9-6-4-8(2)5-7-9/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyJQFBNRIJFUTNBB-UHFFFAOYSA-N
MW240.19 g/mol
LogP2.26
Rot. Bonds3

About [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid

[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid (PubChem CID 66797354) has the molecular formula C11H13O4P and a molecular weight of 240.19 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid
PubChem CID66797354
Molecular FormulaC11H13O4P
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid
SMILESCC=C(C(=O)c1ccc(C)cc1)P(=O)(O)O
InChIInChI=1S/C11H13O4P/c1-3-10(16(13,14)15)11(12)9-6-4-8(2)5-7-9/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyJQFBNRIJFUTNBB-UHFFFAOYSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
CID 66796627
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
1-(4-methylbenzoyl)oxyethenylphosphonic acid
CID 141115940
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
bis(4-methylphenyl)phosphoryl-(4-methylphenyl)methanone
CID 154663446
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
acetaldehyde;4-methylbenzoic acid
CID 88694515
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
CID 884327
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid?
The IUPAC name of [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid (CID 66797354) is [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid?
The canonical SMILES for [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid is CC=C(C(=O)c1ccc(C)cc1)P(=O)(O)O.
What is the InChIKey of [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid?
The InChIKey is JQFBNRIJFUTNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O4P/c1-3-10(16(13,14)15)11(12)9-6-4-8(2)5-7-9/h3-7H,1-2H3,(H2,13,14,15).
What are the key properties of [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid?
[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid has a molecular weight of 240.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 66797354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).