2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile

C21H26N2O2 — CID 15649907

IUPAC2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
SMILESCC(C)(C)C(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C21H26N2O2/c1-20(2,3)18(24)15(12-22)17(14-10-8-7-9-11-14)16(13-23)19(25)21(4,5)6/h7-11,15-17H,1-6H3
InChIKeyCPYKSVKGSKMTGC-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.28
Rot. Bonds5

About 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile

2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile (PubChem CID 15649907) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile.

Molecular Properties

Compound Name2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
PubChem CID15649907
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
SMILESCC(C)(C)C(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C21H26N2O2/c1-20(2,3)18(24)15(12-22)17(14-10-8-7-9-11-14)16(13-23)19(25)21(4,5)6/h7-11,15-17H,1-6H3
InChIKeyCPYKSVKGSKMTGC-UHFFFAOYSA-N
XLogP4.28
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3,3-diphenylpropanoic acid
CID 15246893
2-cyano-3-phenylbutanedioic acid
CID 24998756
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile
CID 91125773
methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate
CID 10000455
(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 100965610
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-(benzhydrylamino)-2-methylpropanoic acid
CID 174216539
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile?
The IUPAC name of 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile (CID 15649907) is 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile.
What is the SMILES notation for 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile?
The canonical SMILES for 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile is CC(C)(C)C(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)C(C)(C)C.
What is the InChIKey of 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile?
The InChIKey is CPYKSVKGSKMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-20(2,3)18(24)15(12-22)17(14-10-8-7-9-11-14)16(13-23)19(25)21(4,5)6/h7-11,15-17H,1-6H3.
What are the key properties of 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile?
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile has a molecular weight of 338.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile is sourced from PubChem (CID 15649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).