4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile

C19H27NO — CID 168996806

IUPAC4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
SMILESCCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C
InChIInChI=1S/C19H27NO/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyDUCFLXNLFDODGM-UHFFFAOYSA-N
MW285.43 g/mol
LogP5.07
Rot. Bonds8

About 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile

4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile (PubChem CID 168996806) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
PubChem CID168996806
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
SMILESCCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C
InChIInChI=1S/C19H27NO/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyDUCFLXNLFDODGM-UHFFFAOYSA-N
XLogP5.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-butoxyphenyl)-2-methylpropanamide;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168998342
1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
CID 168997879
ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
CID 121222972
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
3-methyl-4-(pentan-2-ylideneamino)benzonitrile
CID 153345667
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
CID 55071926
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile (CID 168996806) is 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile is CCCC(=O)C(CCC)(CCC)c1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
The InChIKey is DUCFLXNLFDODGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-5-8-18(21)19(11-6-2,12-7-3)17-13-16(14-20)10-9-15(17)4/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile?
4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile has a molecular weight of 285.43 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile is sourced from PubChem (CID 168996806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).