1-[1-(3-methylbutoxy)ethoxy]hexane

C13H28O2 — CID 53422473

IUPAC1-[1-(3-methylbutoxy)ethoxy]hexane
SMILESCCCCCCOC(C)OCCC(C)C
InChIInChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyPUXHYFFHRDAFHP-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.99
Rot. Bonds10

About 1-[1-(3-methylbutoxy)ethoxy]hexane

1-[1-(3-methylbutoxy)ethoxy]hexane (PubChem CID 53422473) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-[1-(3-methylbutoxy)ethoxy]hexane.

Molecular Properties

Compound Name1-[1-(3-methylbutoxy)ethoxy]hexane
PubChem CID53422473
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-[1-(3-methylbutoxy)ethoxy]hexane
SMILESCCCCCCOC(C)OCCC(C)C
InChIInChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyPUXHYFFHRDAFHP-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutoxy)ethoxy]hexane?
The IUPAC name of 1-[1-(3-methylbutoxy)ethoxy]hexane (CID 53422473) is 1-[1-(3-methylbutoxy)ethoxy]hexane.
What is the SMILES notation for 1-[1-(3-methylbutoxy)ethoxy]hexane?
The canonical SMILES for 1-[1-(3-methylbutoxy)ethoxy]hexane is CCCCCCOC(C)OCCC(C)C.
What is the InChIKey of 1-[1-(3-methylbutoxy)ethoxy]hexane?
The InChIKey is PUXHYFFHRDAFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[1-(3-methylbutoxy)ethoxy]hexane?
1-[1-(3-methylbutoxy)ethoxy]hexane has a molecular weight of 216.36 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutoxy)ethoxy]hexane is sourced from PubChem (CID 53422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).