6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile

C17H25NO2 — CID 106712954

IUPAC6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESCC[C@@H](O)c1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H25NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10,15,19H,4,7-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyCCPGGJZHGMBLRH-OAHLLOKOSA-N
MW275.39 g/mol
LogP4.23
Rot. Bonds8

About 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile

6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106712954) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106712954
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESCC[C@@H](O)c1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H25NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10,15,19H,4,7-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyCCPGGJZHGMBLRH-OAHLLOKOSA-N
XLogP4.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.23
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-5-[2-[1-(methylamino)propyl]phenoxy]pentanenitrile
CID 65256837
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
5-[2-[(1R)-1-hydroxypropyl]phenoxy]pentan-1-ol
CID 78931048
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
(1S)-1-[2-(3,3,3-trifluoropropoxy)phenyl]propan-1-ol
CID 78996550
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
(1S)-1-[2-(4-phenylbutoxy)phenyl]propan-1-ol
CID 104893874
(1R)-1-[2-(3-ethylsulfonylpropoxy)phenyl]propan-1-ol
CID 65098384

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile (CID 106712954) is 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile is CC[C@@H](O)c1ccccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is CCPGGJZHGMBLRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10,15,19H,4,7-8,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile?
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 275.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).