2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile

C13H23NO2 — CID 106710387

IUPAC2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCC1CCCO1
InChIInChI=1S/C13H23NO2/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-16-12/h12H,3-10H2,1-2H3
InChIKeyHWWUIBWWUXJCSE-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.90
Rot. Bonds7

About 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile

2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile (PubChem CID 106710387) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile
PubChem CID106710387
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCC1CCCO1
InChIInChI=1S/C13H23NO2/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-16-12/h12H,3-10H2,1-2H3
InChIKeyHWWUIBWWUXJCSE-UHFFFAOYSA-N
XLogP2.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-5-[3-(oxolan-2-ylmethoxy)propylamino]pentanenitrile
CID 115651726
2-[5-(oxepan-2-ylmethoxy)pentoxymethyl]oxepane
CID 58879072
2-methyl-6-(oxolan-2-ylmethoxy)-2-(propan-2-ylamino)hexan-1-ol
CID 64803380
2,2-dimethyl-3-(oxan-2-yl)propanenitrile
CID 122240166
2,2-dimethyl-5-(oxolan-2-ylmethoxy)pentanoic acid
CID 65259862
2-amino-4-(oxolan-2-ylmethoxy)-2-phenylbutanenitrile
CID 116692825
butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane
CID 150919009
3-(oxan-2-ylmethoxy)propan-1-ol
CID 63054995
2-[2-(2-methoxyethoxy)ethoxymethyl]oxolane
CID 157159519
2-[[(2R)-oxolan-2-yl]methoxy]ethylazanium
CID 7219875
4-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]piperidine
CID 26192445
2-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 91298433

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile (CID 106710387) is 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile is CC(C)(C#N)CCCCOCC1CCCO1.
What is the InChIKey of 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile?
The InChIKey is HWWUIBWWUXJCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-16-12/h12H,3-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile?
2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile has a molecular weight of 225.33 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile is sourced from PubChem (CID 106710387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).