2,4-dimethoxy-4-methylpentanenitrile

C8H15NO2 — CID 106676522

IUPAC2,4-dimethoxy-4-methylpentanenitrile
SMILESCOC(C#N)CC(C)(C)OC
InChIInChI=1S/C8H15NO2/c1-8(2,11-4)5-7(6-9)10-3/h7H,5H2,1-4H3
InChIKeyDTBKUYYJSBEIHF-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.34
Rot. Bonds4

About 2,4-dimethoxy-4-methylpentanenitrile

2,4-dimethoxy-4-methylpentanenitrile (PubChem CID 106676522) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2,4-dimethoxy-4-methylpentanenitrile.

Molecular Properties

Compound Name2,4-dimethoxy-4-methylpentanenitrile
PubChem CID106676522
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2,4-dimethoxy-4-methylpentanenitrile
SMILESCOC(C#N)CC(C)(C)OC
InChIInChI=1S/C8H15NO2/c1-8(2,11-4)5-7(6-9)10-3/h7H,5H2,1-4H3
InChIKeyDTBKUYYJSBEIHF-UHFFFAOYSA-N
XLogP1.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,3-dimethoxypropanenitrile
CID 92976102
2-methoxyhexanenitrile
CID 13225791
2-methoxy-5-methylhexanenitrile
CID 130959387
2-[(2-methoxy-2-methylpropyl)amino]propanenitrile
CID 104760516
2-(3-methoxy-3-methylbutoxy)propanenitrile
CID 106665690
4-methoxy-2,4-bis(sulfanyl)pentanenitrile
CID 150207950
5-methoxy-2,2,5-trimethylhexanenitrile
CID 103017221
4-methoxy-4-methylpentanenitrile
CID 89129728
3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile
CID 43147229
2-[(1-cyano-1,3-dimethoxybutyl)diazenyl]-2,4-dimethoxypentanenitrile
CID 123821826
5-methoxy-5-methylhex-1-en-3-ol
CID 103027593
4-tert-butyl-2-methoxy-2-methylheptane
CID 138550315

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-4-methylpentanenitrile?
The IUPAC name of 2,4-dimethoxy-4-methylpentanenitrile (CID 106676522) is 2,4-dimethoxy-4-methylpentanenitrile.
What is the SMILES notation for 2,4-dimethoxy-4-methylpentanenitrile?
The canonical SMILES for 2,4-dimethoxy-4-methylpentanenitrile is COC(C#N)CC(C)(C)OC.
What is the InChIKey of 2,4-dimethoxy-4-methylpentanenitrile?
The InChIKey is DTBKUYYJSBEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(2,11-4)5-7(6-9)10-3/h7H,5H2,1-4H3.
What are the key properties of 2,4-dimethoxy-4-methylpentanenitrile?
2,4-dimethoxy-4-methylpentanenitrile has a molecular weight of 157.21 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-4-methylpentanenitrile is sourced from PubChem (CID 106676522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).