3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione

C13H15O3P — CID 22986310

IUPAC3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione
SMILESCc1ccc(C(=O)CC(C)C(=O)CP=O)cc1
InChIInChI=1S/C13H15O3P/c1-9-3-5-11(6-4-9)12(14)7-10(2)13(15)8-17-16/h3-6,10H,7-8H2,1-2H3
InChIKeySFNUYHJCAMHHCN-UHFFFAOYSA-N
MW250.23 g/mol
LogP3.06
Rot. Bonds6

About 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione

3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione (PubChem CID 22986310) has the molecular formula C13H15O3P and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione
PubChem CID22986310
Molecular FormulaC13H15O3P
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione
SMILESCc1ccc(C(=O)CC(C)C(=O)CP=O)cc1
InChIInChI=1S/C13H15O3P/c1-9-3-5-11(6-4-9)12(14)7-10(2)13(15)8-17-16/h3-6,10H,7-8H2,1-2H3
InChIKeySFNUYHJCAMHHCN-UHFFFAOYSA-N
XLogP3.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione (CID 22986310) is 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione is Cc1ccc(C(=O)CC(C)C(=O)CP=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione?
The InChIKey is SFNUYHJCAMHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O3P/c1-9-3-5-11(6-4-9)12(14)7-10(2)13(15)8-17-16/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione?
3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione has a molecular weight of 250.23 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione is sourced from PubChem (CID 22986310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).