3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile

C13H25NO2 — CID 163492336

IUPAC3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile
SMILESCC(C)CC(OCCOCCC#N)C(C)C
InChIInChI=1S/C13H25NO2/c1-11(2)10-13(12(3)4)16-9-8-15-7-5-6-14/h11-13H,5,7-10H2,1-4H3
InChIKeyCNSRWJCOEARKBD-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.00
Rot. Bonds9

About 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile

3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile (PubChem CID 163492336) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile
PubChem CID163492336
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile
SMILESCC(C)CC(OCCOCCC#N)C(C)C
InChIInChI=1S/C13H25NO2/c1-11(2)10-13(12(3)4)16-9-8-15-7-5-6-14/h11-13H,5,7-10H2,1-4H3
InChIKeyCNSRWJCOEARKBD-UHFFFAOYSA-N
XLogP3.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.00
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

3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
2-(2-ethoxyethoxy)-4-methylpentanenitrile
CID 10997736
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
3-(1-bromoethoxy)propanenitrile
CID 151174182
3-amino-2-[2-(2-methoxyethoxy)ethoxy]-5-methylhexan-1-ol
CID 114358392
3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
CID 170012293
3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-(2-trimethylsilylethoxy)propanenitrile
CID 175133125
3-methyl-N-(2-methylpropyl)-2-(2-propoxyethoxy)butan-1-amine
CID 63684978

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile?
The IUPAC name of 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile (CID 163492336) is 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile?
The canonical SMILES for 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile is CC(C)CC(OCCOCCC#N)C(C)C.
What is the InChIKey of 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile?
The InChIKey is CNSRWJCOEARKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)10-13(12(3)4)16-9-8-15-7-5-6-14/h11-13H,5,7-10H2,1-4H3.
What are the key properties of 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile?
3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile has a molecular weight of 227.35 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile is sourced from PubChem (CID 163492336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).