pentan-2-one;toluene

C12H18O — CID 70447052

IUPACpentan-2-one;toluene
SMILESCCCC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3
InChIKeyKJRNKRMQKVSCPN-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.37
Rot. Bonds2

About pentan-2-one;toluene

pentan-2-one;toluene (PubChem CID 70447052) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is pentan-2-one;toluene.

Molecular Properties

Compound Namepentan-2-one;toluene
PubChem CID70447052
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Namepentan-2-one;toluene
SMILESCCCC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3
InChIKeyKJRNKRMQKVSCPN-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentan-2-one;toluene?
The IUPAC name of pentan-2-one;toluene (CID 70447052) is pentan-2-one;toluene.
What is the SMILES notation for pentan-2-one;toluene?
The canonical SMILES for pentan-2-one;toluene is CCCC(C)=O.Cc1ccccc1.
What is the InChIKey of pentan-2-one;toluene?
The InChIKey is KJRNKRMQKVSCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3.
What are the key properties of pentan-2-one;toluene?
pentan-2-one;toluene has a molecular weight of 178.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;toluene is sourced from PubChem (CID 70447052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).