6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile

C16H23NO3 — CID 106712921

IUPAC6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1ccc(CO)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23NO3/c1-16(2,12-17)8-4-5-9-20-15-10-13(11-18)6-7-14(15)19-3/h6-7,10,18H,4-5,8-9,11H2,1-3H3
InChIKeyPGBLXFWRWDMMAZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.29
Rot. Bonds8

About 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile

6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106712921) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
PubChem CID106712921
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1ccc(CO)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23NO3/c1-16(2,12-17)8-4-5-9-20-15-10-13(11-18)6-7-14(15)19-3/h6-7,10,18H,4-5,8-9,11H2,1-3H3
InChIKeyPGBLXFWRWDMMAZ-UHFFFAOYSA-N
XLogP3.29
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanol
CID 54958038
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
5-[5-(hydroxymethyl)-2-methoxyphenoxy]pentanamide
CID 114281672
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
CID 107743132

Frequently Asked Questions

What is the IUPAC name of 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile (CID 106712921) is 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile is COc1ccc(CO)cc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is PGBLXFWRWDMMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,12-17)8-4-5-9-20-15-10-13(11-18)6-7-14(15)19-3/h6-7,10,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile?
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 277.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).