1,1,3-tri(propan-2-yloxy)butane

C13H28O3 — CID 22123463

IUPAC1,1,3-tri(propan-2-yloxy)butane
SMILESCC(C)OC(C)CC(OC(C)C)OC(C)C
InChIInChI=1S/C13H28O3/c1-9(2)14-12(7)8-13(15-10(3)4)16-11(5)6/h9-13H,8H2,1-7H3
InChIKeyJSCYOTJMKFQJNA-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.37
Rot. Bonds8

About 1,1,3-tri(propan-2-yloxy)butane

1,1,3-tri(propan-2-yloxy)butane (PubChem CID 22123463) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 1,1,3-tri(propan-2-yloxy)butane.

Molecular Properties

Compound Name1,1,3-tri(propan-2-yloxy)butane
PubChem CID22123463
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name1,1,3-tri(propan-2-yloxy)butane
SMILESCC(C)OC(C)CC(OC(C)C)OC(C)C
InChIInChI=1S/C13H28O3/c1-9(2)14-12(7)8-13(15-10(3)4)16-11(5)6/h9-13H,8H2,1-7H3
InChIKeyJSCYOTJMKFQJNA-UHFFFAOYSA-N
XLogP3.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-tri(propan-2-yloxy)butane?
The IUPAC name of 1,1,3-tri(propan-2-yloxy)butane (CID 22123463) is 1,1,3-tri(propan-2-yloxy)butane.
What is the SMILES notation for 1,1,3-tri(propan-2-yloxy)butane?
The canonical SMILES for 1,1,3-tri(propan-2-yloxy)butane is CC(C)OC(C)CC(OC(C)C)OC(C)C.
What is the InChIKey of 1,1,3-tri(propan-2-yloxy)butane?
The InChIKey is JSCYOTJMKFQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-9(2)14-12(7)8-13(15-10(3)4)16-11(5)6/h9-13H,8H2,1-7H3.
What are the key properties of 1,1,3-tri(propan-2-yloxy)butane?
1,1,3-tri(propan-2-yloxy)butane has a molecular weight of 232.36 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tri(propan-2-yloxy)butane is sourced from PubChem (CID 22123463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).