5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile

C17H25NO — CID 98017001

IUPAC5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
SMILESCOc1cc(C)c(CCCCC#N)cc1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-13-11-16(19-5)15(17(2,3)4)12-14(13)9-7-6-8-10-18/h11-12H,6-9H2,1-5H3
InChIKeyHHIOIOKMVQSMIK-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.54
Rot. Bonds5

About 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile

5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile (PubChem CID 98017001) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
PubChem CID98017001
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
SMILESCOc1cc(C)c(CCCCC#N)cc1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-13-11-16(19-5)15(17(2,3)4)12-14(13)9-7-6-8-10-18/h11-12H,6-9H2,1-5H3
InChIKeyHHIOIOKMVQSMIK-UHFFFAOYSA-N
XLogP4.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
CID 117377717
5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile
CID 98014651
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
N-[2-(5-tert-butyl-4-methoxy-2-methylphenyl)ethyl]ethanesulfonamide
CID 110788400
2-amino-N-[(5-tert-butyl-4-methoxy-2-methylphenyl)methyl]acetamide
CID 96678465
6-(4-methoxy-2,5-dimethylphenyl)-2-methylhexan-2-ol
CID 98016089
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile?
The IUPAC name of 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile (CID 98017001) is 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile.
What is the SMILES notation for 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile?
The canonical SMILES for 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile is COc1cc(C)c(CCCCC#N)cc1C(C)(C)C.
What is the InChIKey of 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile?
The InChIKey is HHIOIOKMVQSMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-11-16(19-5)15(17(2,3)4)12-14(13)9-7-6-8-10-18/h11-12H,6-9H2,1-5H3.
What are the key properties of 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile?
5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile is sourced from PubChem (CID 98017001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).