butan-2-one;methanol;toluene

C12H20O2 — CID 23136147

IUPACbutan-2-one;methanol;toluene
SMILESCCC(C)=O.CO.Cc1ccccc1
InChIInChI=1S/C7H8.C4H8O.CH4O/c1-7-5-3-2-4-6-7;1-3-4(2)5;1-2/h2-6H,1H3;3H2,1-2H3;2H,1H3
InChIKeyRGCMBRWHKMIRIC-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.59
Rot. Bonds1

About butan-2-one;methanol;toluene

butan-2-one;methanol;toluene (PubChem CID 23136147) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is butan-2-one;methanol;toluene.

Molecular Properties

Compound Namebutan-2-one;methanol;toluene
PubChem CID23136147
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebutan-2-one;methanol;toluene
SMILESCCC(C)=O.CO.Cc1ccccc1
InChIInChI=1S/C7H8.C4H8O.CH4O/c1-7-5-3-2-4-6-7;1-3-4(2)5;1-2/h2-6H,1H3;3H2,1-2H3;2H,1H3
InChIKeyRGCMBRWHKMIRIC-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;methanol;toluene?
The IUPAC name of butan-2-one;methanol;toluene (CID 23136147) is butan-2-one;methanol;toluene.
What is the SMILES notation for butan-2-one;methanol;toluene?
The canonical SMILES for butan-2-one;methanol;toluene is CCC(C)=O.CO.Cc1ccccc1.
What is the InChIKey of butan-2-one;methanol;toluene?
The InChIKey is RGCMBRWHKMIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H8O.CH4O/c1-7-5-3-2-4-6-7;1-3-4(2)5;1-2/h2-6H,1H3;3H2,1-2H3;2H,1H3.
What are the key properties of butan-2-one;methanol;toluene?
butan-2-one;methanol;toluene has a molecular weight of 196.29 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methanol;toluene is sourced from PubChem (CID 23136147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).