cyclohexanone;pentan-3-one;toluene

C18H28O2 — CID 70449041

IUPACcyclohexanone;pentan-3-one;toluene
SMILESCCC(=O)CC.Cc1ccccc1.O=C1CCCCC1
InChIInChI=1S/C7H8.C6H10O.C5H10O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h2-6H,1H3;1-5H2;3-4H2,1-2H3
InChIKeyOOZVSADASBYNJY-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.89
Rot. Bonds2

About cyclohexanone;pentan-3-one;toluene

cyclohexanone;pentan-3-one;toluene (PubChem CID 70449041) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is cyclohexanone;pentan-3-one;toluene.

Molecular Properties

Compound Namecyclohexanone;pentan-3-one;toluene
PubChem CID70449041
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namecyclohexanone;pentan-3-one;toluene
SMILESCCC(=O)CC.Cc1ccccc1.O=C1CCCCC1
InChIInChI=1S/C7H8.C6H10O.C5H10O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h2-6H,1H3;1-5H2;3-4H2,1-2H3
InChIKeyOOZVSADASBYNJY-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclohexanone;pentan-3-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

cyclododecanone;toluene
CID 158013409
butan-2-one;cyclohexane;toluene
CID 19748634
methanol;propanoic acid;toluene
CID 70424209
butan-2-one;cycloheptanone
CID 174930229
butan-2-one;oxolane;toluene
CID 172857535
butan-2-one;methanol;toluene
CID 23136147
1,1'-biphenyl;cyclooctanone
CID 90108767
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
cyclohexane;formaldehyde;toluene
CID 143236563
benzene;pentan-3-one
CID 67378865
bicyclo[2.2.0]hexa-1,3,5-triene;cyclohexanone
CID 175231232
toluene;2-tritiopropanoic acid
CID 161222842

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;pentan-3-one;toluene?
The IUPAC name of cyclohexanone;pentan-3-one;toluene (CID 70449041) is cyclohexanone;pentan-3-one;toluene.
What is the SMILES notation for cyclohexanone;pentan-3-one;toluene?
The canonical SMILES for cyclohexanone;pentan-3-one;toluene is CCC(=O)CC.Cc1ccccc1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;pentan-3-one;toluene?
The InChIKey is OOZVSADASBYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H10O.C5H10O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h2-6H,1H3;1-5H2;3-4H2,1-2H3.
What are the key properties of cyclohexanone;pentan-3-one;toluene?
cyclohexanone;pentan-3-one;toluene has a molecular weight of 276.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;pentan-3-one;toluene is sourced from PubChem (CID 70449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).