butan-2-one;cyclohexane;toluene

C17H28O — CID 19748634

IUPACbutan-2-one;cyclohexane;toluene
SMILESC1CCCCC1.CCC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12.C4H8O/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4(2)5/h2-6H,1H3;1-6H2;3H2,1-2H3
InChIKeyHYJBCWOKISPBQA-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.32
Rot. Bonds1

About butan-2-one;cyclohexane;toluene

butan-2-one;cyclohexane;toluene (PubChem CID 19748634) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is butan-2-one;cyclohexane;toluene.

Molecular Properties

Compound Namebutan-2-one;cyclohexane;toluene
PubChem CID19748634
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Namebutan-2-one;cyclohexane;toluene
SMILESC1CCCCC1.CCC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12.C4H8O/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4(2)5/h2-6H,1H3;1-6H2;3H2,1-2H3
InChIKeyHYJBCWOKISPBQA-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze butan-2-one;cyclohexane;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

butan-2-one;methanol;toluene
CID 23136147
butan-2-one;oxolane;toluene
CID 172857535
methanol;propanoic acid;toluene
CID 70424209
butan-2-one;propan-2-ol;propan-2-one;toluene
CID 159618290
pentan-2-one;toluene
CID 70447052
cyclohexanone;pentan-3-one;toluene
CID 70449041
cyclohexane;formaldehyde;toluene
CID 143236563
acetic acid;benzene;ethane;toluene
CID 90764441
acetic acid;toluene;hydrate
CID 158738724
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
acetic acid;ethane;toluene;yttrium
CID 158410874

Frequently Asked Questions

What is the IUPAC name of butan-2-one;cyclohexane;toluene?
The IUPAC name of butan-2-one;cyclohexane;toluene (CID 19748634) is butan-2-one;cyclohexane;toluene.
What is the SMILES notation for butan-2-one;cyclohexane;toluene?
The canonical SMILES for butan-2-one;cyclohexane;toluene is C1CCCCC1.CCC(C)=O.Cc1ccccc1.
What is the InChIKey of butan-2-one;cyclohexane;toluene?
The InChIKey is HYJBCWOKISPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H12.C4H8O/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4(2)5/h2-6H,1H3;1-6H2;3H2,1-2H3.
What are the key properties of butan-2-one;cyclohexane;toluene?
butan-2-one;cyclohexane;toluene has a molecular weight of 248.41 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;cyclohexane;toluene is sourced from PubChem (CID 19748634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).