1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane

C13H28O2 — CID 87248504

IUPAC1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
SMILESCCCCOCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H28O2/c1-7-8-10-14-11-9-13(5,6)15-12(2,3)4/h7-11H2,1-6H3
InChIKeyXPBHKQLGOLBNHQ-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.79
Rot. Bonds7

About 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane

1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 87248504) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
PubChem CID87248504
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
SMILESCCCCOCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H28O2/c1-7-8-10-14-11-9-13(5,6)15-12(2,3)4/h7-11H2,1-6H3
InChIKeyXPBHKQLGOLBNHQ-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.79
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 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane (CID 87248504) is 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane is CCCCOCCC(C)(C)OC(C)(C)C.
What is the InChIKey of 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is XPBHKQLGOLBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-7-8-10-14-11-9-13(5,6)15-12(2,3)4/h7-11H2,1-6H3.
What are the key properties of 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 216.36 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 87248504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).