3-(3-methylbutoxy)pentanenitrile

C10H19NO — CID 43367899

IUPAC3-(3-methylbutoxy)pentanenitrile
SMILESCCC(CC#N)OCCC(C)C
InChIInChI=1S/C10H19NO/c1-4-10(5-7-11)12-8-6-9(2)3/h9-10H,4-6,8H2,1-3H3
InChIKeyPVJPTIFFIBKVHI-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.74
Rot. Bonds6

About 3-(3-methylbutoxy)pentanenitrile

3-(3-methylbutoxy)pentanenitrile (PubChem CID 43367899) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-(3-methylbutoxy)pentanenitrile.

Molecular Properties

Compound Name3-(3-methylbutoxy)pentanenitrile
PubChem CID43367899
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-(3-methylbutoxy)pentanenitrile
SMILESCCC(CC#N)OCCC(C)C
InChIInChI=1S/C10H19NO/c1-4-10(5-7-11)12-8-6-9(2)3/h9-10H,4-6,8H2,1-3H3
InChIKeyPVJPTIFFIBKVHI-UHFFFAOYSA-N
XLogP2.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)pentanenitrile?
The IUPAC name of 3-(3-methylbutoxy)pentanenitrile (CID 43367899) is 3-(3-methylbutoxy)pentanenitrile.
What is the SMILES notation for 3-(3-methylbutoxy)pentanenitrile?
The canonical SMILES for 3-(3-methylbutoxy)pentanenitrile is CCC(CC#N)OCCC(C)C.
What is the InChIKey of 3-(3-methylbutoxy)pentanenitrile?
The InChIKey is PVJPTIFFIBKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-10(5-7-11)12-8-6-9(2)3/h9-10H,4-6,8H2,1-3H3.
What are the key properties of 3-(3-methylbutoxy)pentanenitrile?
3-(3-methylbutoxy)pentanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)pentanenitrile is sourced from PubChem (CID 43367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).