1-(4-methylphenyl)propan-2-one;toluene

C66H76O — CID 23164694

IUPAC1-(4-methylphenyl)propan-2-one;toluene
SMILESCC(=O)Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H12O.8C7H8/c1-8-3-5-10(6-4-8)7-9(2)11;8*1-7-5-3-2-4-6-7/h3-6H,7H2,1-2H3;8*2-6H,1H3
InChIKeyJGHPYPKYLAEQML-UHFFFAOYSA-N
MW885.33 g/mol
LogP18.09
Rot. Bonds2

About 1-(4-methylphenyl)propan-2-one;toluene

1-(4-methylphenyl)propan-2-one;toluene (PubChem CID 23164694) has the molecular formula C66H76O and a molecular weight of 885.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)propan-2-one;toluene.

Molecular Properties

Compound Name1-(4-methylphenyl)propan-2-one;toluene
PubChem CID23164694
Molecular FormulaC66H76O
Molecular Weight885.33 g/mol
Exact Mass884.59
IUPAC Name1-(4-methylphenyl)propan-2-one;toluene
SMILESCC(=O)Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H12O.8C7H8/c1-8-3-5-10(6-4-8)7-9(2)11;8*1-7-5-3-2-4-6-7/h3-6H,7H2,1-2H3;8*2-6H,1H3
InChIKeyJGHPYPKYLAEQML-UHFFFAOYSA-N
XLogP18.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.33
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)propan-2-one;toluene?
The IUPAC name of 1-(4-methylphenyl)propan-2-one;toluene (CID 23164694) is 1-(4-methylphenyl)propan-2-one;toluene.
What is the SMILES notation for 1-(4-methylphenyl)propan-2-one;toluene?
The canonical SMILES for 1-(4-methylphenyl)propan-2-one;toluene is CC(=O)Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-(4-methylphenyl)propan-2-one;toluene?
The InChIKey is JGHPYPKYLAEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.8C7H8/c1-8-3-5-10(6-4-8)7-9(2)11;8*1-7-5-3-2-4-6-7/h3-6H,7H2,1-2H3;8*2-6H,1H3.
What are the key properties of 1-(4-methylphenyl)propan-2-one;toluene?
1-(4-methylphenyl)propan-2-one;toluene has a molecular weight of 885.33 g/mol, XLogP of 18.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)propan-2-one;toluene is sourced from PubChem (CID 23164694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).