3-(3-methylbutoxy)propanenitrile

C8H15NO — CID 13416556

IUPAC3-(3-methylbutoxy)propanenitrile
SMILESCC(C)CCOCCC#N
InChIInChI=1S/C8H15NO/c1-8(2)4-7-10-6-3-5-9/h8H,3-4,6-7H2,1-2H3
InChIKeyYPLSXACEKBMGTH-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.96
Rot. Bonds5

About 3-(3-methylbutoxy)propanenitrile

3-(3-methylbutoxy)propanenitrile (PubChem CID 13416556) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-(3-methylbutoxy)propanenitrile.

Molecular Properties

Compound Name3-(3-methylbutoxy)propanenitrile
PubChem CID13416556
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-(3-methylbutoxy)propanenitrile
SMILESCC(C)CCOCCC#N
InChIInChI=1S/C8H15NO/c1-8(2)4-7-10-6-3-5-9/h8H,3-4,6-7H2,1-2H3
InChIKeyYPLSXACEKBMGTH-UHFFFAOYSA-N
XLogP1.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)propanenitrile?
The IUPAC name of 3-(3-methylbutoxy)propanenitrile (CID 13416556) is 3-(3-methylbutoxy)propanenitrile.
What is the SMILES notation for 3-(3-methylbutoxy)propanenitrile?
The canonical SMILES for 3-(3-methylbutoxy)propanenitrile is CC(C)CCOCCC#N.
What is the InChIKey of 3-(3-methylbutoxy)propanenitrile?
The InChIKey is YPLSXACEKBMGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-8(2)4-7-10-6-3-5-9/h8H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(3-methylbutoxy)propanenitrile?
3-(3-methylbutoxy)propanenitrile has a molecular weight of 141.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)propanenitrile is sourced from PubChem (CID 13416556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).