4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile

C18H27NO2 — CID 15027734

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
SMILESCC(C)(C)c1cc(OCCCC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H27NO2/c1-17(2,3)14-11-13(21-10-8-7-9-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-8,10H2,1-6H3
InChIKeyKAAFVINNQWYCNH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.67
Rot. Bonds4

About 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile

4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile (PubChem CID 15027734) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
PubChem CID15027734
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
SMILESCC(C)(C)c1cc(OCCCC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H27NO2/c1-17(2,3)14-11-13(21-10-8-7-9-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-8,10H2,1-6H3
InChIKeyKAAFVINNQWYCNH-UHFFFAOYSA-N
XLogP4.67
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenol
CID 15486872
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol
CID 21499216
5-cyano-N-(3,5-ditert-butyl-4-hydroxyphenyl)pentanamide
CID 15170949
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
2,6-ditert-butyl-4-methoxyphenol
CID 10269
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile (CID 15027734) is 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile is CC(C)(C)c1cc(OCCCC#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile?
The InChIKey is KAAFVINNQWYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)14-11-13(21-10-8-7-9-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-8,10H2,1-6H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile?
4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile has a molecular weight of 289.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile is sourced from PubChem (CID 15027734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).