3-(5-butoxypentoxymethyl)heptane

C17H36O2 — CID 22399959

IUPAC3-(5-butoxypentoxymethyl)heptane
SMILESCCCCOCCCCCOCC(CC)CCCC
InChIInChI=1S/C17H36O2/c1-4-7-12-17(6-3)16-19-15-11-9-10-14-18-13-8-5-2/h17H,4-16H2,1-3H3
InChIKeyJRXMEFHOGUHZDY-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.21
Rot. Bonds15

About 3-(5-butoxypentoxymethyl)heptane

3-(5-butoxypentoxymethyl)heptane (PubChem CID 22399959) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 3-(5-butoxypentoxymethyl)heptane.

Molecular Properties

Compound Name3-(5-butoxypentoxymethyl)heptane
PubChem CID22399959
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name3-(5-butoxypentoxymethyl)heptane
SMILESCCCCOCCCCCOCC(CC)CCCC
InChIInChI=1S/C17H36O2/c1-4-7-12-17(6-3)16-19-15-11-9-10-14-18-13-8-5-2/h17H,4-16H2,1-3H3
InChIKeyJRXMEFHOGUHZDY-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.21
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-(5-butoxypentoxymethyl)heptane?
The IUPAC name of 3-(5-butoxypentoxymethyl)heptane (CID 22399959) is 3-(5-butoxypentoxymethyl)heptane.
What is the SMILES notation for 3-(5-butoxypentoxymethyl)heptane?
The canonical SMILES for 3-(5-butoxypentoxymethyl)heptane is CCCCOCCCCCOCC(CC)CCCC.
What is the InChIKey of 3-(5-butoxypentoxymethyl)heptane?
The InChIKey is JRXMEFHOGUHZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-4-7-12-17(6-3)16-19-15-11-9-10-14-18-13-8-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 3-(5-butoxypentoxymethyl)heptane?
3-(5-butoxypentoxymethyl)heptane has a molecular weight of 272.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxypentoxymethyl)heptane is sourced from PubChem (CID 22399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).