ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one

C22H29NO — CID 169248948

IUPACethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one
SMILESCC.CCCC(=O)c1cccc(C)c1.Cc1ccccc1CC#N
InChIInChI=1S/C11H14O.C9H9N.C2H6/c1-3-5-11(12)10-7-4-6-9(2)8-10;1-8-4-2-3-5-9(8)6-7-10;1-2/h4,6-8H,3,5H2,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyNJVUMCKYSYVCIM-UHFFFAOYSA-N
MW323.48 g/mol
LogP6.07
Rot. Bonds4

About ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one

ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one (PubChem CID 169248948) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one.

Molecular Properties

Compound Nameethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one
PubChem CID169248948
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Nameethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one
SMILESCC.CCCC(=O)c1cccc(C)c1.Cc1ccccc1CC#N
InChIInChI=1S/C11H14O.C9H9N.C2H6/c1-3-5-11(12)10-7-4-6-9(2)8-10;1-8-4-2-3-5-9(8)6-7-10;1-2/h4,6-8H,3,5H2,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyNJVUMCKYSYVCIM-UHFFFAOYSA-N
XLogP6.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)butan-1-one
CID 4304992
3-[3-(2-methylphenyl)propanoyl]benzonitrile
CID 24725616
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-phenylbutan-1-one
CID 10315
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
1-(3-bromophenyl)butan-1-one
CID 18417701
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one?
The IUPAC name of ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one (CID 169248948) is ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one.
What is the SMILES notation for ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one?
The canonical SMILES for ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one is CC.CCCC(=O)c1cccc(C)c1.Cc1ccccc1CC#N.
What is the InChIKey of ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one?
The InChIKey is NJVUMCKYSYVCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C9H9N.C2H6/c1-3-5-11(12)10-7-4-6-9(2)8-10;1-8-4-2-3-5-9(8)6-7-10;1-2/h4,6-8H,3,5H2,1-2H3;2-5H,6H2,1H3;1-2H3.
What are the key properties of ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one?
ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one has a molecular weight of 323.48 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one is sourced from PubChem (CID 169248948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).