1-(4-methylphenyl)ethanone;pentan-2-one;toluene

C21H28O2 — CID 157441299

IUPAC1-(4-methylphenyl)ethanone;pentan-2-one;toluene
SMILESCC(=O)c1ccc(C)cc1.CCCC(C)=O.Cc1ccccc1
InChIInChI=1S/C9H10O.C7H8.C5H10O/c1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h3-6H,1-2H3;2-6H,1H3;3-4H2,1-2H3
InChIKeyBRSBDOWBWUJNBJ-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.57
Rot. Bonds3

About 1-(4-methylphenyl)ethanone;pentan-2-one;toluene

1-(4-methylphenyl)ethanone;pentan-2-one;toluene (PubChem CID 157441299) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethanone;pentan-2-one;toluene.

Molecular Properties

Compound Name1-(4-methylphenyl)ethanone;pentan-2-one;toluene
PubChem CID157441299
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-(4-methylphenyl)ethanone;pentan-2-one;toluene
SMILESCC(=O)c1ccc(C)cc1.CCCC(C)=O.Cc1ccccc1
InChIInChI=1S/C9H10O.C7H8.C5H10O/c1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h3-6H,1-2H3;2-6H,1H3;3-4H2,1-2H3
InChIKeyBRSBDOWBWUJNBJ-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylphenyl)ethanone;pentan-2-one;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentan-2-one;toluene
CID 70447052
pentan-2-one;1-phenylethanone
CID 142883835
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
carbon monoxide;1-phenylethanone;toluene
CID 158914784
butan-2-one;methanol;toluene
CID 23136147
hexane;1-phenylethanone
CID 160797049
4-acetyl-N-methyl-N-phenylbenzamide;ethane;propane;toluene
CID 143365763
butan-2-one;cyclohexane;toluene
CID 19748634
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
(E)-6-(4-methylphenyl)hept-5-en-2-one
CID 15742291

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethanone;pentan-2-one;toluene?
The IUPAC name of 1-(4-methylphenyl)ethanone;pentan-2-one;toluene (CID 157441299) is 1-(4-methylphenyl)ethanone;pentan-2-one;toluene.
What is the SMILES notation for 1-(4-methylphenyl)ethanone;pentan-2-one;toluene?
The canonical SMILES for 1-(4-methylphenyl)ethanone;pentan-2-one;toluene is CC(=O)c1ccc(C)cc1.CCCC(C)=O.Cc1ccccc1.
What is the InChIKey of 1-(4-methylphenyl)ethanone;pentan-2-one;toluene?
The InChIKey is BRSBDOWBWUJNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C7H8.C5H10O/c1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h3-6H,1-2H3;2-6H,1H3;3-4H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)ethanone;pentan-2-one;toluene?
1-(4-methylphenyl)ethanone;pentan-2-one;toluene has a molecular weight of 312.45 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethanone;pentan-2-one;toluene is sourced from PubChem (CID 157441299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).