5-butoxy-5-butylnonane

C17H36O — CID 57078567

IUPAC5-butoxy-5-butylnonane
SMILESCCCCOC(CCCC)(CCCC)CCCC
InChIInChI=1S/C17H36O/c1-5-9-13-17(14-10-6-2,15-11-7-3)18-16-12-8-4/h5-16H2,1-4H3
InChIKeyITZIYOWFVDRWPR-UHFFFAOYSA-N
MW256.47 g/mol
LogP6.11
Rot. Bonds13

About 5-butoxy-5-butylnonane

5-butoxy-5-butylnonane (PubChem CID 57078567) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is 5-butoxy-5-butylnonane.

Molecular Properties

Compound Name5-butoxy-5-butylnonane
PubChem CID57078567
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name5-butoxy-5-butylnonane
SMILESCCCCOC(CCCC)(CCCC)CCCC
InChIInChI=1S/C17H36O/c1-5-9-13-17(14-10-6-2,15-11-7-3)18-16-12-8-4/h5-16H2,1-4H3
InChIKeyITZIYOWFVDRWPR-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-butoxy-5-butylnonane?
The IUPAC name of 5-butoxy-5-butylnonane (CID 57078567) is 5-butoxy-5-butylnonane.
What is the SMILES notation for 5-butoxy-5-butylnonane?
The canonical SMILES for 5-butoxy-5-butylnonane is CCCCOC(CCCC)(CCCC)CCCC.
What is the InChIKey of 5-butoxy-5-butylnonane?
The InChIKey is ITZIYOWFVDRWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O/c1-5-9-13-17(14-10-6-2,15-11-7-3)18-16-12-8-4/h5-16H2,1-4H3.
What are the key properties of 5-butoxy-5-butylnonane?
5-butoxy-5-butylnonane has a molecular weight of 256.47 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-butylnonane is sourced from PubChem (CID 57078567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).