6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile

C18H21NO2 — CID 106713098

IUPAC6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc2ccccc2cc1O
InChIInChI=1S/C18H21NO2/c1-18(2,13-19)9-5-6-10-21-17-12-15-8-4-3-7-14(15)11-16(17)20/h3-4,7-8,11-12,20H,5-6,9-10H2,1-2H3
InChIKeyOIFOGLXAJNISAP-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.64
Rot. Bonds6

About 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile

6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile (PubChem CID 106713098) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
PubChem CID106713098
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc2ccccc2cc1O
InChIInChI=1S/C18H21NO2/c1-18(2,13-19)9-5-6-10-21-17-12-15-8-4-3-7-14(15)11-16(17)20/h3-4,7-8,11-12,20H,5-6,9-10H2,1-2H3
InChIKeyOIFOGLXAJNISAP-UHFFFAOYSA-N
XLogP4.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.64
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

2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
3-(6-hydroxyhexoxy)naphthalen-2-ol
CID 107704307
2-(3-hydroxynaphthalen-2-yl)oxyacetonitrile
CID 43143618
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712954
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydroxynaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-ol
CID 101421766
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile (CID 106713098) is 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cc2ccccc2cc1O.
What is the InChIKey of 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile?
The InChIKey is OIFOGLXAJNISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,13-19)9-5-6-10-21-17-12-15-8-4-3-7-14(15)11-16(17)20/h3-4,7-8,11-12,20H,5-6,9-10H2,1-2H3.
What are the key properties of 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile?
6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile has a molecular weight of 283.37 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).