2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile

C13H25NO — CID 65257380

IUPAC2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile
SMILESCC(C)CCCOCCCC(C)(C)C#N
InChIInChI=1S/C13H25NO/c1-12(2)7-5-9-15-10-6-8-13(3,4)11-14/h12H,5-10H2,1-4H3
InChIKeyUGRKWTJDWDDEAT-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.77
Rot. Bonds8

About 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile

2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile (PubChem CID 65257380) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile
PubChem CID65257380
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile
SMILESCC(C)CCCOCCCC(C)(C)C#N
InChIInChI=1S/C13H25NO/c1-12(2)7-5-9-15-10-6-8-13(3,4)11-14/h12H,5-10H2,1-4H3
InChIKeyUGRKWTJDWDDEAT-UHFFFAOYSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-propoxyhexanenitrile
CID 106710437
2,2-dimethyl-6-[2-(methylamino)ethoxy]hexanenitrile
CID 106713108
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
2-methyl-1-(4-methylpentoxy)propan-2-amine
CID 83158586
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 161487633
2,2-dimethyl-6-(5-methylhexan-2-ylamino)hexanenitrile
CID 106709341
2,2-dimethyl-6-[1-(methylamino)propan-2-yloxy]hexanenitrile
CID 106713109
2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
CID 79627176
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile
CID 106710483

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile (CID 65257380) is 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile is CC(C)CCCOCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile?
The InChIKey is UGRKWTJDWDDEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2)7-5-9-15-10-6-8-13(3,4)11-14/h12H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile?
2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile has a molecular weight of 211.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile is sourced from PubChem (CID 65257380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).