4-pentoxybutanenitrile

C9H17NO — CID 43275140

IUPAC4-pentoxybutanenitrile
SMILESCCCCCOCCCC#N
InChIInChI=1S/C9H17NO/c1-2-3-5-8-11-9-6-4-7-10/h2-6,8-9H2,1H3
InChIKeyZZOAMEKRRXBILI-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.50
Rot. Bonds7

About 4-pentoxybutanenitrile

4-pentoxybutanenitrile (PubChem CID 43275140) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-pentoxybutanenitrile.

Molecular Properties

Compound Name4-pentoxybutanenitrile
PubChem CID43275140
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-pentoxybutanenitrile
SMILESCCCCCOCCCC#N
InChIInChI=1S/C9H17NO/c1-2-3-5-8-11-9-6-4-7-10/h2-6,8-9H2,1H3
InChIKeyZZOAMEKRRXBILI-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.50
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

3-(4-propoxybutoxy)propanenitrile
CID 146175563
methane;1-pentoxypentane;hydrate
CID 175598954
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 4-pentoxybutanenitrile?
The IUPAC name of 4-pentoxybutanenitrile (CID 43275140) is 4-pentoxybutanenitrile.
What is the SMILES notation for 4-pentoxybutanenitrile?
The canonical SMILES for 4-pentoxybutanenitrile is CCCCCOCCCC#N.
What is the InChIKey of 4-pentoxybutanenitrile?
The InChIKey is ZZOAMEKRRXBILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-3-5-8-11-9-6-4-7-10/h2-6,8-9H2,1H3.
What are the key properties of 4-pentoxybutanenitrile?
4-pentoxybutanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxybutanenitrile is sourced from PubChem (CID 43275140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).