2,4-dimethylpentan-3-one;toluene

C14H22O — CID 68919843

IUPAC2,4-dimethylpentan-3-one;toluene
SMILESCC(C)C(=O)C(C)C.Cc1ccccc1
InChIInChI=1S/C7H14O.C7H8/c1-5(2)7(8)6(3)4;1-7-5-3-2-4-6-7/h5-6H,1-4H3;2-6H,1H3
InChIKeyUFPJGTMHEPUWOA-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.86
Rot. Bonds2

About 2,4-dimethylpentan-3-one;toluene

2,4-dimethylpentan-3-one;toluene (PubChem CID 68919843) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-one;toluene.

Molecular Properties

Compound Name2,4-dimethylpentan-3-one;toluene
PubChem CID68919843
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2,4-dimethylpentan-3-one;toluene
SMILESCC(C)C(=O)C(C)C.Cc1ccccc1
InChIInChI=1S/C7H14O.C7H8/c1-5(2)7(8)6(3)4;1-7-5-3-2-4-6-7/h5-6H,1-4H3;2-6H,1H3
InChIKeyUFPJGTMHEPUWOA-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-one;toluene?
The IUPAC name of 2,4-dimethylpentan-3-one;toluene (CID 68919843) is 2,4-dimethylpentan-3-one;toluene.
What is the SMILES notation for 2,4-dimethylpentan-3-one;toluene?
The canonical SMILES for 2,4-dimethylpentan-3-one;toluene is CC(C)C(=O)C(C)C.Cc1ccccc1.
What is the InChIKey of 2,4-dimethylpentan-3-one;toluene?
The InChIKey is UFPJGTMHEPUWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C7H8/c1-5(2)7(8)6(3)4;1-7-5-3-2-4-6-7/h5-6H,1-4H3;2-6H,1H3.
What are the key properties of 2,4-dimethylpentan-3-one;toluene?
2,4-dimethylpentan-3-one;toluene has a molecular weight of 206.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-one;toluene is sourced from PubChem (CID 68919843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).